2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone

C30H27ClN2O3 — CID 132604674

IUPAC2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone
SMILESCOc1ccc(-c2c(CC(=O)c3ccccc3)c(C(=O)c3ccc(Cl)cc3)c3n2CCCCN3)cc1
InChIInChI=1S/C30H27ClN2O3/c1-36-24-15-11-21(12-16-24)28-25(19-26(34)20-7-3-2-4-8-20)27(30-32-17-5-6-18-33(28)30)29(35)22-9-13-23(31)14-10-22/h2-4,7-16,32H,5-6,17-19H2,1H3
InChIKeyFCBNEBWMNVQIAE-UHFFFAOYSA-N
MW499.01 g/mol
LogP6.68
Rot. Bonds7

About 2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone

2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone (PubChem CID 132604674) has the molecular formula C30H27ClN2O3 and a molecular weight of 499.01 g/mol. Its IUPAC name is 2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone
PubChem CID132604674
Molecular FormulaC30H27ClN2O3
Molecular Weight499.01 g/mol
Exact Mass498.17
IUPAC Name2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone
SMILESCOc1ccc(-c2c(CC(=O)c3ccccc3)c(C(=O)c3ccc(Cl)cc3)c3n2CCCCN3)cc1
InChIInChI=1S/C30H27ClN2O3/c1-36-24-15-11-21(12-16-24)28-25(19-26(34)20-7-3-2-4-8-20)27(30-32-17-5-6-18-33(28)30)29(35)22-9-13-23(31)14-10-22/h2-4,7-16,32H,5-6,17-19H2,1H3
InChIKeyFCBNEBWMNVQIAE-UHFFFAOYSA-N
XLogP6.68
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone?
The IUPAC name of 2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone (CID 132604674) is 2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone.
What is the SMILES notation for 2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone?
The canonical SMILES for 2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone is COc1ccc(-c2c(CC(=O)c3ccccc3)c(C(=O)c3ccc(Cl)cc3)c3n2CCCCN3)cc1.
What is the InChIKey of 2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone?
The InChIKey is FCBNEBWMNVQIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O3/c1-36-24-15-11-21(12-16-24)28-25(19-26(34)20-7-3-2-4-8-20)27(30-32-17-5-6-18-33(28)30)29(35)22-9-13-23(31)14-10-22/h2-4,7-16,32H,5-6,17-19H2,1H3.
What are the key properties of 2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone?
2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone has a molecular weight of 499.01 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,3]diazepin-8-yl]-1-phenylethanone is sourced from PubChem (CID 132604674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).