2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

C42H39N5O4 — CID 10556460

IUPAC2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CN2C(=O)C(Cc3nn(Cc4ccccc4)c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIInChI=1S/C42H39N5O4/c1-29(2)46(32-22-24-33(51-3)25-23-32)40(48)28-44-38-20-12-13-21-39(38)47(31-16-8-5-9-17-31)42(50)35(41(44)49)26-36-34-18-10-11-19-37(34)45(43-36)27-30-14-6-4-7-15-30/h4-25,29,35H,26-28H2,1-3H3
InChIKeyWKUGDHYDAPFFHF-UHFFFAOYSA-N
MW677.81 g/mol
LogP7.41
Rot. Bonds10

About 2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (PubChem CID 10556460) has the molecular formula C42H39N5O4 and a molecular weight of 677.81 g/mol. Its IUPAC name is 2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
PubChem CID10556460
Molecular FormulaC42H39N5O4
Molecular Weight677.81 g/mol
Exact Mass677.30
IUPAC Name2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CN2C(=O)C(Cc3nn(Cc4ccccc4)c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIInChI=1S/C42H39N5O4/c1-29(2)46(32-22-24-33(51-3)25-23-32)40(48)28-44-38-20-12-13-21-39(38)47(31-16-8-5-9-17-31)42(50)35(41(44)49)26-36-34-18-10-11-19-37(34)45(43-36)27-30-14-6-4-7-15-30/h4-25,29,35H,26-28H2,1-3H3
InChIKeyWKUGDHYDAPFFHF-UHFFFAOYSA-N
XLogP7.41
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (CID 10556460) is 2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is COc1ccc(N(C(=O)CN2C(=O)C(Cc3nn(Cc4ccccc4)c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1.
What is the InChIKey of 2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The InChIKey is WKUGDHYDAPFFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N5O4/c1-29(2)46(32-22-24-33(51-3)25-23-32)40(48)28-44-38-20-12-13-21-39(38)47(31-16-8-5-9-17-31)42(50)35(41(44)49)26-36-34-18-10-11-19-37(34)45(43-36)27-30-14-6-4-7-15-30/h4-25,29,35H,26-28H2,1-3H3.
What are the key properties of 2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide has a molecular weight of 677.81 g/mol, XLogP of 7.41, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-benzylindazol-3-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 10556460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).