ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate

C28H23F2N3O3 — CID 46337084

IUPACethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2C1c1cc(F)cc(F)c1
InChIInChI=1S/C28H23F2N3O3/c1-2-36-27(34)22-9-4-5-10-23(22)31-28(35)33-17-18-8-3-6-11-24(18)32-13-7-12-25(32)26(33)19-14-20(29)16-21(30)15-19/h3-16,26H,2,17H2,1H3,(H,31,35)
InChIKeyWTFNUWZTSXHQOK-UHFFFAOYSA-N
MW487.51 g/mol
LogP6.07
Rot. Bonds4

About ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate

ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate (PubChem CID 46337084) has the molecular formula C28H23F2N3O3 and a molecular weight of 487.51 g/mol. Its IUPAC name is ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
PubChem CID46337084
Molecular FormulaC28H23F2N3O3
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Nameethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2C1c1cc(F)cc(F)c1
InChIInChI=1S/C28H23F2N3O3/c1-2-36-27(34)22-9-4-5-10-23(22)31-28(35)33-17-18-8-3-6-11-24(18)32-13-7-12-25(32)26(33)19-14-20(29)16-21(30)15-19/h3-16,26H,2,17H2,1H3,(H,31,35)
InChIKeyWTFNUWZTSXHQOK-UHFFFAOYSA-N
XLogP6.07
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 92748709
ethyl 2-[[(4S)-4-(2-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 92748634
(4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723982
4-(3,5-difluorophenyl)-N-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 20939961
(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
(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
(4R)-N-(2-ethoxyphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747193
4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790047
(4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723999
4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337118
(4S)-4-(3,5-difluorophenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate (CID 46337084) is ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2C1c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
The InChIKey is WTFNUWZTSXHQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O3/c1-2-36-27(34)22-9-4-5-10-23(22)31-28(35)33-17-18-8-3-6-11-24(18)32-13-7-12-25(32)26(33)19-14-20(29)16-21(30)15-19/h3-16,26H,2,17H2,1H3,(H,31,35).
What are the key properties of ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate has a molecular weight of 487.51 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 46337084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).