(3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride

C16H19ClN2O — CID 91799659

IUPAC(3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride
SMILESC[C@@H]1NCCCN(c2ccc3ccccc3c2)C1=O.Cl
InChIInChI=1S/C16H18N2O.ClH/c1-12-16(19)18(10-4-9-17-12)15-8-7-13-5-2-3-6-14(13)11-15;/h2-3,5-8,11-12,17H,4,9-10H2,1H3;1H/t12-;/m0./s1
InChIKeyXJTZQDVYMGLFOP-YDALLXLXSA-N
MW290.79 g/mol
LogP2.98
Rot. Bonds1

About (3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride

(3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride (PubChem CID 91799659) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is (3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride
PubChem CID91799659
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name(3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride
SMILESC[C@@H]1NCCCN(c2ccc3ccccc3c2)C1=O.Cl
InChIInChI=1S/C16H18N2O.ClH/c1-12-16(19)18(10-4-9-17-12)15-8-7-13-5-2-3-6-14(13)11-15;/h2-3,5-8,11-12,17H,4,9-10H2,1H3;1H/t12-;/m0./s1
InChIKeyXJTZQDVYMGLFOP-YDALLXLXSA-N
XLogP2.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Glycyl-N-2-naphthalenyl-L-phenylalaninamide
CID 152423
(S)-5-(Amidinoamino)-2-amino-N-2-naphthylvaleramide monohydrochloride
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Leucine-beta-naphthylamide
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Glycine beta-naphthylamide
CID 3013990
formic acid;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 25199554
7-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
CID 3441788
2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 4328626
N-(2-fluorophenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 4877960
2-(3-Oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)acetamide
CID 2963466
N-(4-fluorophenyl)-2-(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)acetamide
CID 2963471

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride?
The IUPAC name of (3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride (CID 91799659) is (3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride.
What is the SMILES notation for (3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride?
The canonical SMILES for (3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride is C[C@@H]1NCCCN(c2ccc3ccccc3c2)C1=O.Cl.
What is the InChIKey of (3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride?
The InChIKey is XJTZQDVYMGLFOP-YDALLXLXSA-N. The full InChI is InChI=1S/C16H18N2O.ClH/c1-12-16(19)18(10-4-9-17-12)15-8-7-13-5-2-3-6-14(13)11-15;/h2-3,5-8,11-12,17H,4,9-10H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride?
(3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride has a molecular weight of 290.79 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-naphthalen-2-yl-1,4-diazepan-2-one;hydrochloride is sourced from PubChem (CID 91799659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).