4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C19H18N2O3 — CID 138023945

IUPAC4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2cccc3c2CCOC3)Cc2ccccc2N1
InChIInChI=1S/C19H18N2O3/c22-18-11-21(10-13-4-1-2-7-17(13)20-18)19(23)16-6-3-5-14-12-24-9-8-15(14)16/h1-7H,8-12H2,(H,20,22)
InChIKeyCCVOUEDDMLSZBZ-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.35
Rot. Bonds1

About 4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 138023945) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID138023945
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2cccc3c2CCOC3)Cc2ccccc2N1
InChIInChI=1S/C19H18N2O3/c22-18-11-21(10-13-4-1-2-7-17(13)20-18)19(23)16-6-3-5-14-12-24-9-8-15(14)16/h1-7H,8-12H2,(H,20,22)
InChIKeyCCVOUEDDMLSZBZ-UHFFFAOYSA-N
XLogP2.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 138023945) is 4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2cccc3c2CCOC3)Cc2ccccc2N1.
What is the InChIKey of 4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is CCVOUEDDMLSZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-18-11-21(10-13-4-1-2-7-17(13)20-18)19(23)16-6-3-5-14-12-24-9-8-15(14)16/h1-7H,8-12H2,(H,20,22).
What are the key properties of 4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 322.36 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 138023945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).