N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide

C33H29N3O3S — CID 20651228

IUPACN-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@H]4C[C@@H](O)CN4C(=S)c4ccccc43)cc2)cc1
InChIInChI=1S/C33H29N3O3S/c1-21-10-12-22(13-11-21)27-6-2-3-7-28(27)31(38)34-24-16-14-23(15-17-24)32(39)36-19-25-18-26(37)20-35(25)33(40)29-8-4-5-9-30(29)36/h2-17,25-26,37H,18-20H2,1H3,(H,34,38)/t25-,26-/m1/s1
InChIKeyNIHMXZNYEDEDEQ-CLJLJLNGSA-N
MW547.68 g/mol
LogP5.69
Rot. Bonds4

About N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide

N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide (PubChem CID 20651228) has the molecular formula C33H29N3O3S and a molecular weight of 547.68 g/mol. Its IUPAC name is N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
PubChem CID20651228
Molecular FormulaC33H29N3O3S
Molecular Weight547.68 g/mol
Exact Mass547.19
IUPAC NameN-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@H]4C[C@@H](O)CN4C(=S)c4ccccc43)cc2)cc1
InChIInChI=1S/C33H29N3O3S/c1-21-10-12-22(13-11-21)27-6-2-3-7-28(27)31(38)34-24-16-14-23(15-17-24)32(39)36-19-25-18-26(37)20-35(25)33(40)29-8-4-5-9-30(29)36/h2-17,25-26,37H,18-20H2,1H3,(H,34,38)/t25-,26-/m1/s1
InChIKeyNIHMXZNYEDEDEQ-CLJLJLNGSA-N
XLogP5.69
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3aS)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70290698
N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70242260
N-[4-[(3aS)-2-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70245535
N-[4-[(3aS)-2-oxo-1,3,3a,4-tetrahydropyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 20651247
[(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate
CID 70246291
N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 20651219
N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 20651266
2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
CID 22405091
2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 10742640
N-[4-(2,3-dimethyl-4,5-dihydroimidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 15838539
N-[4-[(5Z)-4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 10554715
N-[4-(ethylamino)phenyl]-2-(4-methylphenyl)benzamide
CID 141052756

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?
The IUPAC name of N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide (CID 20651228) is N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide.
What is the SMILES notation for N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?
The canonical SMILES for N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide is Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@H]4C[C@@H](O)CN4C(=S)c4ccccc43)cc2)cc1.
What is the InChIKey of N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?
The InChIKey is NIHMXZNYEDEDEQ-CLJLJLNGSA-N. The full InChI is InChI=1S/C33H29N3O3S/c1-21-10-12-22(13-11-21)27-6-2-3-7-28(27)31(38)34-24-16-14-23(15-17-24)32(39)36-19-25-18-26(37)20-35(25)33(40)29-8-4-5-9-30(29)36/h2-17,25-26,37H,18-20H2,1H3,(H,34,38)/t25-,26-/m1/s1.
What are the key properties of N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?
N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide has a molecular weight of 547.68 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide is sourced from PubChem (CID 20651228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).