methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate

C23H22ClN3O3 — CID 92747582

IUPACmethyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
SMILESCC[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C23H22ClN3O3/c1-3-19-21-9-6-12-26(21)20-8-5-4-7-15(20)14-27(19)23(29)25-18-13-16(24)10-11-17(18)22(28)30-2/h4-13,19H,3,14H2,1-2H3,(H,25,29)/t19-/m0/s1
InChIKeyKEDBNJBDDRAWPG-IBGZPJMESA-N
MW423.90 g/mol
LogP5.42
Rot. Bonds3

About methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate

methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate (PubChem CID 92747582) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
PubChem CID92747582
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Namemethyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
SMILESCC[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C23H22ClN3O3/c1-3-19-21-9-6-12-26(21)20-8-5-4-7-15(20)14-27(19)23(29)25-18-13-16(24)10-11-17(18)22(28)30-2/h4-13,19H,3,14H2,1-2H3,(H,25,29)/t19-/m0/s1
InChIKeyKEDBNJBDDRAWPG-IBGZPJMESA-N
XLogP5.42
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-ethyl-N-(2-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747575
N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336892
(4S)-N-(2,3-dimethylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747528
methyl 4-chloro-2-[[(7R)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 93058519
(4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747584
(4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723999
(4S)-4-ethyl-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747606
N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337236
ethyl 2-[[(4S)-4-(2-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 92748634
(4S)-N-(4-chlorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747644
(4S)-N-(5-chloro-2-methylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747370
(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748010

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate (CID 92747582) is methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate is CC[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1cc(Cl)ccc1C(=O)OC.
What is the InChIKey of methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
The InChIKey is KEDBNJBDDRAWPG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-3-19-21-9-6-12-26(21)20-8-5-4-7-15(20)14-27(19)23(29)25-18-13-16(24)10-11-17(18)22(28)30-2/h4-13,19H,3,14H2,1-2H3,(H,25,29)/t19-/m0/s1.
What are the key properties of methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate has a molecular weight of 423.90 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 92747582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).