N-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide

C35H31N5O5 — CID 10817407

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C(=O)C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C35H31N5O5/c1-22(2)39(24-16-17-31-32(18-24)45-21-44-31)33(41)20-38-29-14-8-9-15-30(29)40(23-10-4-3-5-11-23)35(43)26(34(38)42)19-28-25-12-6-7-13-27(25)36-37-28/h3-18,22,26H,19-21H2,1-2H3,(H,36,37)
InChIKeyHQDSSVWRHVHJGQ-UHFFFAOYSA-N
MW601.66 g/mol
LogP5.60
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide

N-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide (PubChem CID 10817407) has the molecular formula C35H31N5O5 and a molecular weight of 601.66 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide
PubChem CID10817407
Molecular FormulaC35H31N5O5
Molecular Weight601.66 g/mol
Exact Mass601.23
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C(=O)C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C35H31N5O5/c1-22(2)39(24-16-17-31-32(18-24)45-21-44-31)33(41)20-38-29-14-8-9-15-30(29)40(23-10-4-3-5-11-23)35(43)26(34(38)42)19-28-25-12-6-7-13-27(25)36-37-28/h3-18,22,26H,19-21H2,1-2H3,(H,36,37)
InChIKeyHQDSSVWRHVHJGQ-UHFFFAOYSA-N
XLogP5.60
TPSA108.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 55.60
H-Bond Donors ≤ 51
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 N-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide (CID 10817407) is N-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide is CC(C)N(C(=O)CN1C(=O)C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is HQDSSVWRHVHJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O5/c1-22(2)39(24-16-17-31-32(18-24)45-21-44-31)33(41)20-38-29-14-8-9-15-30(29)40(23-10-4-3-5-11-23)35(43)26(34(38)42)19-28-25-12-6-7-13-27(25)36-37-28/h3-18,22,26H,19-21H2,1-2H3,(H,36,37).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 601.66 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 10817407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).