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

C20H29N3O4 — CID 90060715

IUPAC(2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(C(C)C)c2ccccc2OC12CCOCC2
InChIInChI=1S/C20H29N3O4/c1-13(2)23-15-7-5-6-8-16(15)27-20(9-11-26-12-10-20)17(19(23)25)22-18(24)14(3)21-4/h5-8,13-14,17,21H,9-12H2,1-4H3,(H,22,24)/t14-,17+/m0/s1
InChIKeyWZDTUXLPMXNSTO-WMLDXEAASA-N
MW375.47 g/mol
LogP1.46
Rot. Bonds4

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

(2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide (PubChem CID 90060715) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide
PubChem CID90060715
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(C(C)C)c2ccccc2OC12CCOCC2
InChIInChI=1S/C20H29N3O4/c1-13(2)23-15-7-5-6-8-16(15)27-20(9-11-26-12-10-20)17(19(23)25)22-18(24)14(3)21-4/h5-8,13-14,17,21H,9-12H2,1-4H3,(H,22,24)/t14-,17+/m0/s1
InChIKeyWZDTUXLPMXNSTO-WMLDXEAASA-N
XLogP1.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide (CID 90060715) is (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(C(C)C)c2ccccc2OC12CCOCC2.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide?
The InChIKey is WZDTUXLPMXNSTO-WMLDXEAASA-N. The full InChI is InChI=1S/C20H29N3O4/c1-13(2)23-15-7-5-6-8-16(15)27-20(9-11-26-12-10-20)17(19(23)25)22-18(24)14(3)21-4/h5-8,13-14,17,21H,9-12H2,1-4H3,(H,22,24)/t14-,17+/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide?
(2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide has a molecular weight of 375.47 g/mol, XLogP of 1.46, 4 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)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide is sourced from PubChem (CID 90060715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).