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

C28H32N4O5 — CID 72713167

IUPAC(2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)cnc3ccccc23)c2ccccc2OC12CCOCC2
InChIInChI=1S/C28H32N4O5/c1-18(29-2)26(33)31-25-27(34)32(17-20-19-8-4-5-9-21(19)30-16-24(20)35-3)22-10-6-7-11-23(22)37-28(25)12-14-36-15-13-28/h4-11,16,18,25,29H,12-15,17H2,1-3H3,(H,31,33)/t18-,25+/m0/s1
InChIKeyPCTAPXHACYCSMY-AVRWGWEMSA-N
MW504.59 g/mol
LogP2.81
Rot. Bonds6

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

(2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide (PubChem CID 72713167) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
PubChem CID72713167
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name(2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)cnc3ccccc23)c2ccccc2OC12CCOCC2
InChIInChI=1S/C28H32N4O5/c1-18(29-2)26(33)31-25-27(34)32(17-20-19-8-4-5-9-21(19)30-16-24(20)35-3)22-10-6-7-11-23(22)37-28(25)12-14-36-15-13-28/h4-11,16,18,25,29H,12-15,17H2,1-3H3,(H,31,33)/t18-,25+/m0/s1
InChIKeyPCTAPXHACYCSMY-AVRWGWEMSA-N
XLogP2.81
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide (CID 72713167) is (2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)cnc3ccccc23)c2ccccc2OC12CCOCC2.
What is the InChIKey of (2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?
The InChIKey is PCTAPXHACYCSMY-AVRWGWEMSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-18(29-2)26(33)31-25-27(34)32(17-20-19-8-4-5-9-21(19)30-16-24(20)35-3)22-10-6-7-11-23(22)37-28(25)12-14-36-15-13-28/h4-11,16,18,25,29H,12-15,17H2,1-3H3,(H,31,33)/t18-,25+/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide has a molecular weight of 504.59 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-[(3-methoxyquinolin-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 72713167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).