N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide

C26H22ClN3O3 — CID 50829922

IUPACN-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(CN2C(=O)C3CCCN3C(=O)c3ccccc32)cc1
InChIInChI=1S/C26H22ClN3O3/c27-19-11-13-20(14-12-19)28-24(31)18-9-7-17(8-10-18)16-30-22-5-2-1-4-21(22)25(32)29-15-3-6-23(29)26(30)33/h1-2,4-5,7-14,23H,3,6,15-16H2,(H,28,31)
InChIKeyABRORJWRQDPCPA-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.74
Rot. Bonds4

About N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide

N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide (PubChem CID 50829922) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
PubChem CID50829922
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC NameN-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(CN2C(=O)C3CCCN3C(=O)c3ccccc32)cc1
InChIInChI=1S/C26H22ClN3O3/c27-19-11-13-20(14-12-19)28-24(31)18-9-7-17(8-10-18)16-30-22-5-2-1-4-21(22)25(32)29-15-3-6-23(29)26(30)33/h1-2,4-5,7-14,23H,3,6,15-16H2,(H,28,31)
InChIKeyABRORJWRQDPCPA-UHFFFAOYSA-N
XLogP4.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 50829901
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide
CID 93061603
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53031527
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 93061572
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 93061590
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 93062036
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide
CID 93061577
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 93061644
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 53031548
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 93061561
(6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 93061629

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide (CID 50829922) is N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide is O=C(Nc1ccc(Cl)cc1)c1ccc(CN2C(=O)C3CCCN3C(=O)c3ccccc32)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide?
The InChIKey is ABRORJWRQDPCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c27-19-11-13-20(14-12-19)28-24(31)18-9-7-17(8-10-18)16-30-22-5-2-1-4-21(22)25(32)29-15-3-6-23(29)26(30)33/h1-2,4-5,7-14,23H,3,6,15-16H2,(H,28,31).
What are the key properties of N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide?
N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide has a molecular weight of 459.93 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide is sourced from PubChem (CID 50829922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).