(4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C29H25F2N3O — CID 92724023

IUPAC(4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(Nc1cccc2c1CCCC2)N1Cc2ccccc2-n2cccc2[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C29H25F2N3O/c30-22-15-21(16-23(31)17-22)28-27-13-6-14-33(27)26-12-4-2-8-20(26)18-34(28)29(35)32-25-11-5-9-19-7-1-3-10-24(19)25/h2,4-6,8-9,11-17,28H,1,3,7,10,18H2,(H,32,35)/t28-/m0/s1
InChIKeyUJBONFROGHPADG-NDEPHWFRSA-N
MW469.54 g/mol
LogP6.77
Rot. Bonds2

About (4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92724023) has the molecular formula C29H25F2N3O and a molecular weight of 469.54 g/mol. Its IUPAC name is (4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92724023
Molecular FormulaC29H25F2N3O
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name(4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(Nc1cccc2c1CCCC2)N1Cc2ccccc2-n2cccc2[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C29H25F2N3O/c30-22-15-21(16-23(31)17-22)28-27-13-6-14-33(27)26-12-4-2-8-20(26)18-34(28)29(35)32-25-11-5-9-19-7-1-3-10-24(19)25/h2,4-6,8-9,11-17,28H,1,3,7,10,18H2,(H,32,35)/t28-/m0/s1
InChIKeyUJBONFROGHPADG-NDEPHWFRSA-N
XLogP6.77
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723982
(4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723976
(4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724038
4-(3,5-difluorophenyl)-N-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 20939961
4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337118
(4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747584
(4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723996
(4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723998
ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 46337084
(4S)-4-(3,5-difluorophenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748160
(4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723999
N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336731

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92724023) is (4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is O=C(Nc1cccc2c1CCCC2)N1Cc2ccccc2-n2cccc2[C@@H]1c1cc(F)cc(F)c1.
What is the InChIKey of (4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is UJBONFROGHPADG-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H25F2N3O/c30-22-15-21(16-23(31)17-22)28-27-13-6-14-33(27)26-12-4-2-8-20(26)18-34(28)29(35)32-25-11-5-9-19-7-1-3-10-24(19)25/h2,4-6,8-9,11-17,28H,1,3,7,10,18H2,(H,32,35)/t28-/m0/s1.
What are the key properties of (4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 6.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92724023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).