N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide

C23H18FN3O3S — CID 73148143

IUPACN-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide
SMILESO=C(NC1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)C12)c1cccc(F)c1
InChIInChI=1S/C23H18FN3O3S/c24-15-4-1-3-14(11-15)21(28)26-18-8-9-27-20(18)22(29)25-17-7-6-13(12-16(17)23(27)30)19-5-2-10-31-19/h1-7,10-12,18,20H,8-9H2,(H,25,29)(H,26,28)
InChIKeyUSTFQAQHWUDILW-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.52
Rot. Bonds3

About N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide

N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide (PubChem CID 73148143) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide
PubChem CID73148143
Molecular FormulaC23H18FN3O3S
Molecular Weight435.48 g/mol
Exact Mass435.11
IUPAC NameN-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide
SMILESO=C(NC1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)C12)c1cccc(F)c1
InChIInChI=1S/C23H18FN3O3S/c24-15-4-1-3-14(11-15)21(28)26-18-8-9-27-20(18)22(29)25-17-7-6-13(12-16(17)23(27)30)19-5-2-10-31-19/h1-7,10-12,18,20H,8-9H2,(H,25,29)(H,26,28)
InChIKeyUSTFQAQHWUDILW-UHFFFAOYSA-N
XLogP3.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide with MolForge

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Related Compounds

N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide
CID 162811227
N-[(6aS,7R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide
CID 163149003
N-[(6aS,7S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941497
N-[2-(4-chlorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 73148116
N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)thiophene-2-sulfonamide
CID 73148144
N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941858
N-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide
CID 3288988
N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
CID 11882880
N-[2-(1,3-benzodioxol-5-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 73148084
N-[(6aS,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
CID 11941465
N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-fluorobenzamide
CID 11943248
N-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-1-methylpyrrole-2-carboxamide
CID 3715641

Frequently Asked Questions

What is the IUPAC name of N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide?
The IUPAC name of N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide (CID 73148143) is N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide.
What is the SMILES notation for N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide?
The canonical SMILES for N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide is O=C(NC1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)C12)c1cccc(F)c1.
What is the InChIKey of N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide?
The InChIKey is USTFQAQHWUDILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c24-15-4-1-3-14(11-15)21(28)26-18-8-9-27-20(18)22(29)25-17-7-6-13(12-16(17)23(27)30)19-5-2-10-31-19/h1-7,10-12,18,20H,8-9H2,(H,25,29)(H,26,28).
What are the key properties of N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide?
N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide has a molecular weight of 435.48 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,11-dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-3-fluorobenzamide is sourced from PubChem (CID 73148143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).