(3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one

C24H24N2O5 — CID 97255770

IUPAC(3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCOc1ccc2c(C)c(CCC(=O)N3C[C@@H](C)NC(=O)c4ccccc43)c(=O)oc2c1
InChIInChI=1S/C24H24N2O5/c1-14-13-26(20-7-5-4-6-19(20)23(28)25-14)22(27)11-10-18-15(2)17-9-8-16(30-3)12-21(17)31-24(18)29/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,28)/t14-/m1/s1
InChIKeyIUCUOBUKGJFXOF-CQSZACIVSA-N
MW420.47 g/mol
LogP3.21
Rot. Bonds4

About (3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one

(3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one (PubChem CID 97255770) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is (3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name(3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
PubChem CID97255770
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name(3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCOc1ccc2c(C)c(CCC(=O)N3C[C@@H](C)NC(=O)c4ccccc43)c(=O)oc2c1
InChIInChI=1S/C24H24N2O5/c1-14-13-26(20-7-5-4-6-19(20)23(28)25-14)22(27)11-10-18-15(2)17-9-8-16(30-3)12-21(17)31-24(18)29/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,28)/t14-/m1/s1
InChIKeyIUCUOBUKGJFXOF-CQSZACIVSA-N
XLogP3.21
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The IUPAC name of (3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one (CID 97255770) is (3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one.
What is the SMILES notation for (3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The canonical SMILES for (3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one is COc1ccc2c(C)c(CCC(=O)N3C[C@@H](C)NC(=O)c4ccccc43)c(=O)oc2c1.
What is the InChIKey of (3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The InChIKey is IUCUOBUKGJFXOF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-14-13-26(20-7-5-4-6-19(20)23(28)25-14)22(27)11-10-18-15(2)17-9-8-16(30-3)12-21(17)31-24(18)29/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,28)/t14-/m1/s1.
What are the key properties of (3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
(3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one has a molecular weight of 420.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 97255770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).