4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide

C18H23N3O4 — CID 95311839

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide
SMILESO=C(CCC(=O)N1CCOc2ccccc21)N[C@H]1CCCCNC1=O
InChIInChI=1S/C18H23N3O4/c22-16(20-13-5-3-4-10-19-18(13)24)8-9-17(23)21-11-12-25-15-7-2-1-6-14(15)21/h1-2,6-7,13H,3-5,8-12H2,(H,19,24)(H,20,22)/t13-/m0/s1
InChIKeyZUQSPQJIHFCAGW-ZDUSSCGKSA-N
MW345.40 g/mol
LogP0.98
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide (PubChem CID 95311839) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide
PubChem CID95311839
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide
SMILESO=C(CCC(=O)N1CCOc2ccccc21)N[C@H]1CCCCNC1=O
InChIInChI=1S/C18H23N3O4/c22-16(20-13-5-3-4-10-19-18(13)24)8-9-17(23)21-11-12-25-15-7-2-1-6-14(15)21/h1-2,6-7,13H,3-5,8-12H2,(H,19,24)(H,20,22)/t13-/m0/s1
InChIKeyZUQSPQJIHFCAGW-ZDUSSCGKSA-N
XLogP0.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide (CID 95311839) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide is O=C(CCC(=O)N1CCOc2ccccc21)N[C@H]1CCCCNC1=O.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide?
The InChIKey is ZUQSPQJIHFCAGW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O4/c22-16(20-13-5-3-4-10-19-18(13)24)8-9-17(23)21-11-12-25-15-7-2-1-6-14(15)21/h1-2,6-7,13H,3-5,8-12H2,(H,19,24)(H,20,22)/t13-/m0/s1.
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide has a molecular weight of 345.40 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide is sourced from PubChem (CID 95311839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).