9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

C27H31N5O3S — CID 123945753

IUPAC9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCC1CNc2c(sc3ccc(CNc4ccc5c(c4)N(C(=O)C=CCN(C)C)CCO5)cc23)C(=O)N1
InChIInChI=1S/C27H31N5O3S/c1-17-15-29-25-20-13-18(6-9-23(20)36-26(25)27(34)30-17)16-28-19-7-8-22-21(14-19)32(11-12-35-22)24(33)5-4-10-31(2)3/h4-9,13-14,17,28-29H,10-12,15-16H2,1-3H3,(H,30,34)
InChIKeyFAWQLVJMVZZUGB-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.90
Rot. Bonds6

About 9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 123945753) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID123945753
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCC1CNc2c(sc3ccc(CNc4ccc5c(c4)N(C(=O)C=CCN(C)C)CCO5)cc23)C(=O)N1
InChIInChI=1S/C27H31N5O3S/c1-17-15-29-25-20-13-18(6-9-23(20)36-26(25)27(34)30-17)16-28-19-7-8-22-21(14-19)32(11-12-35-22)24(33)5-4-10-31(2)3/h4-9,13-14,17,28-29H,10-12,15-16H2,1-3H3,(H,30,34)
InChIKeyFAWQLVJMVZZUGB-UHFFFAOYSA-N
XLogP3.90
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 123945753) is 9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is CC1CNc2c(sc3ccc(CNc4ccc5c(c4)N(C(=O)C=CCN(C)C)CCO5)cc23)C(=O)N1.
What is the InChIKey of 9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is FAWQLVJMVZZUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-17-15-29-25-20-13-18(6-9-23(20)36-26(25)27(34)30-17)16-28-19-7-8-22-21(14-19)32(11-12-35-22)24(33)5-4-10-31(2)3/h4-9,13-14,17,28-29H,10-12,15-16H2,1-3H3,(H,30,34).
What are the key properties of 9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 505.64 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[[4-[4-(dimethylamino)but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]amino]methyl]-3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 123945753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).