ethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

C55H67F2N15O9S2 — CID 160859658

IUPACethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC1CCC2=NCCCN2CC1.CCOC(=O)C(=CN(C)C)S(=O)(=O)N1CCCC1.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1S(=O)(=O)N1CCCC1.[H]/N=C(\N)c1cc(-c2ccon2)n(Cc2ccccc2F)n1
InChIInChI=1S/C21H19FN6O4S.C14H12FN5O.C11H20N2O4S.C9H16N2/c22-15-6-2-1-5-14(15)13-28-18(16-7-10-32-26-16)11-17(25-28)20-23-12-19(21(29)24-20)33(30,31)27-8-3-4-9-27;15-10-4-2-1-3-9(10)8-20-13(11-5-6-21-19-11)7-12(18-20)14(16)17;1-4-17-11(14)10(9-12(2)3)18(15,16)13-7-5-6-8-13;1-2-5-9-10-6-4-8-11(9)7-3-1/h1-2,5-7,10-12H,3-4,8-9,13H2,(H,23,24,29);1-7H,8H2,(H3,16,17);9H,4-8H2,1-3H3;1-8H2
InChIKeySKHVOYWPTULWIT-UHFFFAOYSA-N
MW1184.37 g/mol
LogP6.31
Rot. Bonds15

About ethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

ethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (PubChem CID 160859658) has the molecular formula C55H67F2N15O9S2 and a molecular weight of 1184.37 g/mol. Its IUPAC name is ethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

Molecular Properties

Compound Nameethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
PubChem CID160859658
Molecular FormulaC55H67F2N15O9S2
Molecular Weight1184.37 g/mol
Exact Mass1183.47
IUPAC Nameethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC1CCC2=NCCCN2CC1.CCOC(=O)C(=CN(C)C)S(=O)(=O)N1CCCC1.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1S(=O)(=O)N1CCCC1.[H]/N=C(\N)c1cc(-c2ccon2)n(Cc2ccccc2F)n1
InChIInChI=1S/C21H19FN6O4S.C14H12FN5O.C11H20N2O4S.C9H16N2/c22-15-6-2-1-5-14(15)13-28-18(16-7-10-32-26-16)11-17(25-28)20-23-12-19(21(29)24-20)33(30,31)27-8-3-4-9-27;15-10-4-2-1-3-9(10)8-20-13(11-5-6-21-19-11)7-12(18-20)14(16)17;1-4-17-11(14)10(9-12(2)3)18(15,16)13-7-5-6-8-13;1-2-5-9-10-6-4-8-11(9)7-3-1/h1-2,5-7,10-12H,3-4,8-9,13H2,(H,23,24,29);1-7H,8H2,(H3,16,17);9H,4-8H2,1-3H3;1-8H2
InChIKeySKHVOYWPTULWIT-UHFFFAOYSA-N
XLogP6.31
TPSA303.22 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.37
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The IUPAC name of ethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (CID 160859658) is ethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.
What is the SMILES notation for ethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The canonical SMILES for ethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is C1CCC2=NCCCN2CC1.CCOC(=O)C(=CN(C)C)S(=O)(=O)N1CCCC1.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1S(=O)(=O)N1CCCC1.[H]/N=C(\N)c1cc(-c2ccon2)n(Cc2ccccc2F)n1.
What is the InChIKey of ethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The InChIKey is SKHVOYWPTULWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O4S.C14H12FN5O.C11H20N2O4S.C9H16N2/c22-15-6-2-1-5-14(15)13-28-18(16-7-10-32-26-16)11-17(25-28)20-23-12-19(21(29)24-20)33(30,31)27-8-3-4-9-27;15-10-4-2-1-3-9(10)8-20-13(11-5-6-21-19-11)7-12(18-20)14(16)17;1-4-17-11(14)10(9-12(2)3)18(15,16)13-7-5-6-8-13;1-2-5-9-10-6-4-8-11(9)7-3-1/h1-2,5-7,10-12H,3-4,8-9,13H2,(H,23,24,29);1-7H,8H2,(H3,16,17);9H,4-8H2,1-3H3;1-8H2.
What are the key properties of ethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
ethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine has a molecular weight of 1184.37 g/mol, XLogP of 6.31, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylamino)-2-pyrrolidin-1-ylsulfonylprop-2-enoate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidin-6-one;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 160859658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).