(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride

C29H34ClN3O4 — CID 72712970

IUPAC(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIInChI=1S/C29H33N3O4.ClH/c1-19-12-13-21-8-4-5-9-22(21)23(19)18-32-24-10-6-7-11-25(24)36-29(14-16-35-17-15-29)26(28(32)34)31-27(33)20(2)30-3;/h4-13,20,26,30H,14-18H2,1-3H3,(H,31,33);1H/t20-,26+;/m0./s1
InChIKeyHLTKYCOLVASTLI-YNPOFHRQSA-N
MW524.06 g/mol
LogP4.14
Rot. Bonds5

About (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride

(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride (PubChem CID 72712970) has the molecular formula C29H34ClN3O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride
PubChem CID72712970
Molecular FormulaC29H34ClN3O4
Molecular Weight524.06 g/mol
Exact Mass523.22
IUPAC Name(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIInChI=1S/C29H33N3O4.ClH/c1-19-12-13-21-8-4-5-9-22(21)23(19)18-32-24-10-6-7-11-25(24)36-29(14-16-35-17-15-29)26(28(32)34)31-27(33)20(2)30-3;/h4-13,20,26,30H,14-18H2,1-3H3,(H,31,33);1H/t20-,26+;/m0./s1
InChIKeyHLTKYCOLVASTLI-YNPOFHRQSA-N
XLogP4.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride (CID 72712970) is (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2OC12CCOCC2.Cl.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride?
The InChIKey is HLTKYCOLVASTLI-YNPOFHRQSA-N. The full InChI is InChI=1S/C29H33N3O4.ClH/c1-19-12-13-21-8-4-5-9-22(21)23(19)18-32-24-10-6-7-11-25(24)36-29(14-16-35-17-15-29)26(28(32)34)31-27(33)20(2)30-3;/h4-13,20,26,30H,14-18H2,1-3H3,(H,31,33);1H/t20-,26+;/m0./s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride?
(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride has a molecular weight of 524.06 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 72712970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).