4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one

C23H16N2O3 — CID 135436122

IUPAC4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one
SMILESCC1=Nc2ccccc2N=C(c2c(O)c3ccc4ccccc4c3oc2=O)C1
InChIInChI=1S/C23H16N2O3/c1-13-12-19(25-18-9-5-4-8-17(18)24-13)20-21(26)16-11-10-14-6-2-3-7-15(14)22(16)28-23(20)27/h2-11,26H,12H2,1H3
InChIKeyYNJQAVNQGQDZCI-UHFFFAOYSA-N
MW368.39 g/mol
LogP5.27
Rot. Bonds1

About 4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one

4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one (PubChem CID 135436122) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one
PubChem CID135436122
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one
SMILESCC1=Nc2ccccc2N=C(c2c(O)c3ccc4ccccc4c3oc2=O)C1
InChIInChI=1S/C23H16N2O3/c1-13-12-19(25-18-9-5-4-8-17(18)24-13)20-21(26)16-11-10-14-6-2-3-7-15(14)22(16)28-23(20)27/h2-11,26H,12H2,1H3
InChIKeyYNJQAVNQGQDZCI-UHFFFAOYSA-N
XLogP5.27
TPSA75.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.39
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one?
The IUPAC name of 4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one (CID 135436122) is 4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one is CC1=Nc2ccccc2N=C(c2c(O)c3ccc4ccccc4c3oc2=O)C1.
What is the InChIKey of 4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one?
The InChIKey is YNJQAVNQGQDZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3/c1-13-12-19(25-18-9-5-4-8-17(18)24-13)20-21(26)16-11-10-14-6-2-3-7-15(14)22(16)28-23(20)27/h2-11,26H,12H2,1H3.
What are the key properties of 4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one?
4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one has a molecular weight of 368.39 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methyl-3H-1,5-benzodiazepin-4-yl)benzo[h]chromen-2-one is sourced from PubChem (CID 135436122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).