7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one

C68H84ClN13O12S3 — CID 91240772

IUPAC7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
SMILESClCCN1CCCC1.Nc1ccc2c(c1)OCC(=O)N2CCN1CCCC1.O=C1COc2cc([N+](=O)[O-])ccc2N1.O=C1COc2cc([N+](=O)[O-])ccc2N1CCN1CCCC1.[H]/N=C(/Cc1ccc2c(c1)OCC(=O)N2CCN1CCCC1)c1cccs1.[H]/N=C(\SC)c1cccs1
InChIInChI=1S/C20H23N3O2S.C14H17N3O4.C14H19N3O2.C8H6N2O4.C6H12ClN.C6H7NS2/c21-16(19-4-3-11-26-19)12-15-5-6-17-18(13-15)25-14-20(24)23(17)10-9-22-7-1-2-8-22;18-14-10-21-13-9-11(17(19)20)3-4-12(13)16(14)8-7-15-5-1-2-6-15;15-11-3-4-12-13(9-11)19-10-14(18)17(12)8-7-16-5-1-2-6-16;11-8-4-14-7-3-5(10(12)13)1-2-6(7)9-8;7-3-6-8-4-1-2-5-8;1-8-6(7)5-3-2-4-9-5/h3-6,11,13,21H,1-2,7-10,12,14H2;3-4,9H,1-2,5-8,10H2;3-4,9H,1-2,5-8,10,15H2;1-3H,4H2,(H,9,11);1-6H2;2-4,7H,1H3/b21-16-;;;;;7-6-
InChIKeyKBRVJKHRJFTOHG-NIGWQUHJSA-N
MW1407.15 g/mol
LogP10.37
Rot. Bonds17

About 7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one

7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one (PubChem CID 91240772) has the molecular formula C68H84ClN13O12S3 and a molecular weight of 1407.15 g/mol. Its IUPAC name is 7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
PubChem CID91240772
Molecular FormulaC68H84ClN13O12S3
Molecular Weight1407.15 g/mol
Exact Mass1405.52
IUPAC Name7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
SMILESClCCN1CCCC1.Nc1ccc2c(c1)OCC(=O)N2CCN1CCCC1.O=C1COc2cc([N+](=O)[O-])ccc2N1.O=C1COc2cc([N+](=O)[O-])ccc2N1CCN1CCCC1.[H]/N=C(/Cc1ccc2c(c1)OCC(=O)N2CCN1CCCC1)c1cccs1.[H]/N=C(\SC)c1cccs1
InChIInChI=1S/C20H23N3O2S.C14H17N3O4.C14H19N3O2.C8H6N2O4.C6H12ClN.C6H7NS2/c21-16(19-4-3-11-26-19)12-15-5-6-17-18(13-15)25-14-20(24)23(17)10-9-22-7-1-2-8-22;18-14-10-21-13-9-11(17(19)20)3-4-12(13)16(14)8-7-15-5-1-2-6-15;15-11-3-4-12-13(9-11)19-10-14(18)17(12)8-7-16-5-1-2-6-16;11-8-4-14-7-3-5(10(12)13)1-2-6(7)9-8;7-3-6-8-4-1-2-5-8;1-8-6(7)5-3-2-4-9-5/h3-6,11,13,21H,1-2,7-10,12,14H2;3-4,9H,1-2,5-8,10H2;3-4,9H,1-2,5-8,10,15H2;1-3H,4H2,(H,9,11);1-6H2;2-4,7H,1H3/b21-16-;;;;;7-6-
InChIKeyKBRVJKHRJFTOHG-NIGWQUHJSA-N
XLogP10.37
TPSA299.91 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.15
LogP ≤ 510.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one with MolForge

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Related Compounds

1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide
CID 158419844
7-amino-1-(2-piperidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-2-one;1-(2-chloroethyl)piperidine;methane;methyl thiophene-2-carboximidothioate;7-nitro-1-(2-piperidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-2-one;7-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one;N'-[2-oxo-1-(2-piperidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]thiophene-2-carboximidamide;hydrochloride;hydroiodide
CID 162198744
2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride
CID 159189701
7-bromo-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzazepine;methane;1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-7-amine;1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzazepine;2-[1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1-thiophen-2-ylethanimine;methyl thiophene-2-carboximidothioate;2,3,4,5-tetrahydro-1H-1-benzazepine;1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride;hydroiodide
CID 159508708
3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate
CID 162004708
CID 159124042
CID 159124042
7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one
CID 63773986
7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063603
7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one
CID 62988238
5-amino-1-ethyl-3H-indol-2-one;ethanol;bis(1-ethyl-5-nitro-3H-indol-2-one);N'-(1-ethyl-2-oxo-3H-indol-5-yl)thiophene-2-carboximidamide;methane;methyl ethanimidothioate;hydroiodide
CID 159396242
7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid
CID 162226373
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one (CID 91240772) is 7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one is ClCCN1CCCC1.Nc1ccc2c(c1)OCC(=O)N2CCN1CCCC1.O=C1COc2cc([N+](=O)[O-])ccc2N1.O=C1COc2cc([N+](=O)[O-])ccc2N1CCN1CCCC1.[H]/N=C(/Cc1ccc2c(c1)OCC(=O)N2CCN1CCCC1)c1cccs1.[H]/N=C(\SC)c1cccs1.
What is the InChIKey of 7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
The InChIKey is KBRVJKHRJFTOHG-NIGWQUHJSA-N. The full InChI is InChI=1S/C20H23N3O2S.C14H17N3O4.C14H19N3O2.C8H6N2O4.C6H12ClN.C6H7NS2/c21-16(19-4-3-11-26-19)12-15-5-6-17-18(13-15)25-14-20(24)23(17)10-9-22-7-1-2-8-22;18-14-10-21-13-9-11(17(19)20)3-4-12(13)16(14)8-7-15-5-1-2-6-15;15-11-3-4-12-13(9-11)19-10-14(18)17(12)8-7-16-5-1-2-6-16;11-8-4-14-7-3-5(10(12)13)1-2-6(7)9-8;7-3-6-8-4-1-2-5-8;1-8-6(7)5-3-2-4-9-5/h3-6,11,13,21H,1-2,7-10,12,14H2;3-4,9H,1-2,5-8,10H2;3-4,9H,1-2,5-8,10,15H2;1-3H,4H2,(H,9,11);1-6H2;2-4,7H,1H3/b21-16-;;;;;7-6-.
What are the key properties of 7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one has a molecular weight of 1407.15 g/mol, XLogP of 10.37, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 91240772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).