methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate

C32H30N2O5 — CID 23746495

IUPACmethyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3C(=O)CC(c4ccc(OC)cc4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1
InChIInChI=1S/C32H30N2O5/c1-38-24-15-13-19(14-16-24)23-17-26-29(28(35)18-23)30(20-7-11-22(12-8-20)32(37)39-2)34(31(36)21-9-10-21)27-6-4-3-5-25(27)33-26/h3-8,11-16,21,23,29-30H,9-10,17-18H2,1-2H3
InChIKeyKKTYYTYXHQLHJV-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.82
Rot. Bonds5

About methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate

methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate (PubChem CID 23746495) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
PubChem CID23746495
Molecular FormulaC32H30N2O5
Molecular Weight522.60 g/mol
Exact Mass522.22
IUPAC Namemethyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3C(=O)CC(c4ccc(OC)cc4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1
InChIInChI=1S/C32H30N2O5/c1-38-24-15-13-19(14-16-24)23-17-26-29(28(35)18-23)30(20-7-11-22(12-8-20)32(37)39-2)34(31(36)21-9-10-21)27-6-4-3-5-25(27)33-26/h3-8,11-16,21,23,29-30H,9-10,17-18H2,1-2H3
InChIKeyKKTYYTYXHQLHJV-UHFFFAOYSA-N
XLogP5.82
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The IUPAC name of methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate (CID 23746495) is methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The canonical SMILES for methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate is COC(=O)c1ccc(C2C3C(=O)CC(c4ccc(OC)cc4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1.
What is the InChIKey of methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The InChIKey is KKTYYTYXHQLHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-38-24-15-13-19(14-16-24)23-17-26-29(28(35)18-23)30(20-7-11-22(12-8-20)32(37)39-2)34(31(36)21-9-10-21)27-6-4-3-5-25(27)33-26/h3-8,11-16,21,23,29-30H,9-10,17-18H2,1-2H3.
What are the key properties of methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate has a molecular weight of 522.60 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate is sourced from PubChem (CID 23746495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).