(2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide

C27H30N4O4 — CID 90036933

IUPAC(2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2ccnc3ccccc23)c2ccccc2OC12CCOCC2
InChIInChI=1S/C27H30N4O4/c1-18(28-2)25(32)30-24-26(33)31(17-19-11-14-29-21-8-4-3-7-20(19)21)22-9-5-6-10-23(22)35-27(24)12-15-34-16-13-27/h3-11,14,18,24,28H,12-13,15-17H2,1-2H3,(H,30,32)/t18-,24+/m0/s1
InChIKeyBVOIOXPROUZGOP-MHECFPHRSA-N
MW474.56 g/mol
LogP2.80
Rot. Bonds5

About (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide

(2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide (PubChem CID 90036933) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide
PubChem CID90036933
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name(2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2ccnc3ccccc23)c2ccccc2OC12CCOCC2
InChIInChI=1S/C27H30N4O4/c1-18(28-2)25(32)30-24-26(33)31(17-19-11-14-29-21-8-4-3-7-20(19)21)22-9-5-6-10-23(22)35-27(24)12-15-34-16-13-27/h3-11,14,18,24,28H,12-13,15-17H2,1-2H3,(H,30,32)/t18-,24+/m0/s1
InChIKeyBVOIOXPROUZGOP-MHECFPHRSA-N
XLogP2.80
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide (CID 90036933) is (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2ccnc3ccccc23)c2ccccc2OC12CCOCC2.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide?
The InChIKey is BVOIOXPROUZGOP-MHECFPHRSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-18(28-2)25(32)30-24-26(33)31(17-19-11-14-29-21-8-4-3-7-20(19)21)22-9-5-6-10-23(22)35-27(24)12-15-34-16-13-27/h3-11,14,18,24,28H,12-13,15-17H2,1-2H3,(H,30,32)/t18-,24+/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide?
(2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide has a molecular weight of 474.56 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-(quinolin-4-ylmethyl)spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide is sourced from PubChem (CID 90036933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).