1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone

C27H28N2O2 — CID 10295173

IUPAC1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone
SMILESCC(=O)c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C27H28N2O2/c1-19(30)25-16-15-24-18-29(26-10-6-5-9-23(26)17-28(24)25)27(31)22-13-11-21(12-14-22)20-7-3-2-4-8-20/h5-6,9-16,20H,2-4,7-8,17-18H2,1H3
InChIKeyLAJWVHISECUCPO-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.95
Rot. Bonds3

About 1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone

1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone (PubChem CID 10295173) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone
PubChem CID10295173
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone
SMILESCC(=O)c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C27H28N2O2/c1-19(30)25-16-15-24-18-29(26-10-6-5-9-23(26)17-28(24)25)27(31)22-13-11-21(12-14-22)20-7-3-2-4-8-20/h5-6,9-16,20H,2-4,7-8,17-18H2,1H3
InChIKeyLAJWVHISECUCPO-UHFFFAOYSA-N
XLogP5.95
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone?
The IUPAC name of 1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone (CID 10295173) is 1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone.
What is the SMILES notation for 1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone?
The canonical SMILES for 1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone is CC(=O)c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(C3CCCCC3)cc1)C2.
What is the InChIKey of 1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone?
The InChIKey is LAJWVHISECUCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-19(30)25-16-15-24-18-29(26-10-6-5-9-23(26)17-28(24)25)27(31)22-13-11-21(12-14-22)20-7-3-2-4-8-20/h5-6,9-16,20H,2-4,7-8,17-18H2,1H3.
What are the key properties of 1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone?
1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone has a molecular weight of 412.53 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone is sourced from PubChem (CID 10295173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).