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

C20H20N2O3 — CID 75520138

IUPAC1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCC1CN(C(=O)C2OCCc3ccccc32)c2ccccc2C(=O)N1
InChIInChI=1S/C20H20N2O3/c1-13-12-22(17-9-5-4-8-16(17)19(23)21-13)20(24)18-15-7-3-2-6-14(15)10-11-25-18/h2-9,13,18H,10-12H2,1H3,(H,21,23)
InChIKeyVAQGRJZLTSEURS-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.47
Rot. Bonds1

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

1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one (PubChem CID 75520138) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
PubChem CID75520138
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCC1CN(C(=O)C2OCCc3ccccc32)c2ccccc2C(=O)N1
InChIInChI=1S/C20H20N2O3/c1-13-12-22(17-9-5-4-8-16(17)19(23)21-13)20(24)18-15-7-3-2-6-14(15)10-11-25-18/h2-9,13,18H,10-12H2,1H3,(H,21,23)
InChIKeyVAQGRJZLTSEURS-UHFFFAOYSA-N
XLogP2.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one with MolForge

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Related Compounds

1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
CID 75498479
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 79868678
3,4-dihydro-1H-isochromen-1-yl(morpholin-4-yl)methanone
CID 64592075
[4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 63594980
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone
CID 124677546
2-[1-(3,4-dihydro-1H-isochromene-1-carbonyl)-2,3-dihydroindol-6-yl]acetic acid
CID 166313890
1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidine-2-carboxylic acid
CID 60983754
(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-(oxolan-2-yl)methanone
CID 107388687
3,4-dihydro-1H-isochromen-1-yl-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304567
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The IUPAC name of 1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one (CID 75520138) is 1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one is CC1CN(C(=O)C2OCCc3ccccc32)c2ccccc2C(=O)N1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The InChIKey is VAQGRJZLTSEURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-12-22(17-9-5-4-8-16(17)19(23)21-13)20(24)18-15-7-3-2-6-14(15)10-11-25-18/h2-9,13,18H,10-12H2,1H3,(H,21,23).
What are the key properties of 1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one has a molecular weight of 336.39 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 75520138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).