(2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one

C18H25N3O3 — CID 25329669

IUPAC(2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@H](Nc1ccc2c(c1)NC(=O)[C@H](C)O2)C(=O)N1CCCCCC1
InChIInChI=1S/C18H25N3O3/c1-12(18(23)21-9-5-3-4-6-10-21)19-14-7-8-16-15(11-14)20-17(22)13(2)24-16/h7-8,11-13,19H,3-6,9-10H2,1-2H3,(H,20,22)/t12-,13-/m0/s1
InChIKeySKGIGPRSRVQGMJ-STQMWFEESA-N
MW331.42 g/mol
LogP2.61
Rot. Bonds3

About (2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one

(2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 25329669) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID25329669
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@H](Nc1ccc2c(c1)NC(=O)[C@H](C)O2)C(=O)N1CCCCCC1
InChIInChI=1S/C18H25N3O3/c1-12(18(23)21-9-5-3-4-6-10-21)19-14-7-8-16-15(11-14)20-17(22)13(2)24-16/h7-8,11-13,19H,3-6,9-10H2,1-2H3,(H,20,22)/t12-,13-/m0/s1
InChIKeySKGIGPRSRVQGMJ-STQMWFEESA-N
XLogP2.61
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 25328815
3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-piperidin-1-ylbutanamide
CID 47074811
2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016
4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide
CID 25356773
2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 110770503
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7830463
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione
CID 25329116
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
N-(5-chloro-2-methylphenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanamide
CID 46667088
(2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 100831044
ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate
CID 51945622

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (CID 25329669) is (2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one is C[C@H](Nc1ccc2c(c1)NC(=O)[C@H](C)O2)C(=O)N1CCCCCC1.
What is the InChIKey of (2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is SKGIGPRSRVQGMJ-STQMWFEESA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12(18(23)21-9-5-3-4-6-10-21)19-14-7-8-16-15(11-14)20-17(22)13(2)24-16/h7-8,11-13,19H,3-6,9-10H2,1-2H3,(H,20,22)/t12-,13-/m0/s1.
What are the key properties of (2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one?
(2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 331.42 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25329669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).