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

C29H33N3O4 — CID 72712971

IUPAC(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2OC12CCOCC2
InChIInChI=1S/C29H33N3O4/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)/t20-,26+/m0/s1
InChIKeyVXFXZFWOSDPFED-RXFWQSSRSA-N
MW487.60 g/mol
LogP3.72
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

(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide (PubChem CID 72712971) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 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.

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
PubChem CID72712971
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
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
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2OC12CCOCC2
InChIInChI=1S/C29H33N3O4/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)/t20-,26+/m0/s1
InChIKeyVXFXZFWOSDPFED-RXFWQSSRSA-N
XLogP3.72
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-3-naphthalen-2-yl-acrylamide
CID 11102301
N-[2-[5-[(4-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide
CID 50898600
N-[2-[5-[(2-ethylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide
CID 50899628
(2S)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72712972
6-Methoxy-5-(((S)-3-((S)-2-(methylamino)propanamido)-4-oxo-2',3',5',6'-tetrahydro-3H-spiro[benzo[b][1,4]oxazepine-2,4'-pyran]-5(4H)-yl)methyl)-2-naphthoic acid trifluoroacetate
CID 72712974
6-Methoxy-5-({(3s)-3-[(N-Methyl-L-Alanyl)amino]-4-Oxo-2',3,3',4,5',6'-Hexahydro-5h-Spiro[1,5-Benzoxazepine-2,4'-Pyran]-5-Yl}methyl)naphthalene-2-Carboxylic Acid
CID 71819720
N-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide
CID 71521206
(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72712968
(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
3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]benzamide
CID 137659234
(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
CID 72712969
(2S)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
CID 72712973

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?
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 (CID 72712971) is (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide.
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?
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 is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2OC12CCOCC2.
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?
The InChIKey is VXFXZFWOSDPFED-RXFWQSSRSA-N. The full InChI is InChI=1S/C29H33N3O4/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)/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?
(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide has a molecular weight of 487.60 g/mol, XLogP of 3.72, 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 is sourced from PubChem (CID 72712971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).