4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C31H34ClN3O6 — CID 175709564

IUPAC4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCOc1ccc(CN2C(=O)c3ccccc3N(CCCCN(C(=O)O)C(=O)OC(C)(C)C)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C31H34ClN3O6/c1-31(2,3)41-30(39)34(29(37)38)18-8-7-17-33-25-10-6-5-9-24(25)28(36)35(26-16-13-22(32)19-27(26)33)20-21-11-14-23(40-4)15-12-21/h5-6,9-16,19H,7-8,17-18,20H2,1-4H3,(H,37,38)
InChIKeyKMDPCWWIBCHOCL-UHFFFAOYSA-N
MW580.08 g/mol
LogP7.34
Rot. Bonds8

About 4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 175709564) has the molecular formula C31H34ClN3O6 and a molecular weight of 580.08 g/mol. Its IUPAC name is 4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID175709564
Molecular FormulaC31H34ClN3O6
Molecular Weight580.08 g/mol
Exact Mass579.21
IUPAC Name4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCOc1ccc(CN2C(=O)c3ccccc3N(CCCCN(C(=O)O)C(=O)OC(C)(C)C)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C31H34ClN3O6/c1-31(2,3)41-30(39)34(29(37)38)18-8-7-17-33-25-10-6-5-9-24(25)28(36)35(26-16-13-22(32)19-27(26)33)20-21-11-14-23(40-4)15-12-21/h5-6,9-16,19H,7-8,17-18,20H2,1-4H3,(H,37,38)
InChIKeyKMDPCWWIBCHOCL-UHFFFAOYSA-N
XLogP7.34
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.08
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of 4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 175709564) is 4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for 4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for 4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is COc1ccc(CN2C(=O)c3ccccc3N(CCCCN(C(=O)O)C(=O)OC(C)(C)C)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is KMDPCWWIBCHOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O6/c1-31(2,3)41-30(39)34(29(37)38)18-8-7-17-33-25-10-6-5-9-24(25)28(36)35(26-16-13-22(32)19-27(26)33)20-21-11-14-23(40-4)15-12-21/h5-6,9-16,19H,7-8,17-18,20H2,1-4H3,(H,37,38).
What are the key properties of 4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 580.08 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 175709564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).