(2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride

C30H38ClF2N3O4 — CID 158215039

About (2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride

(2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride (PubChem CID 158215039) has the molecular formula C30H38ClF2N3O4 and a molecular weight of 578.10 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride
• PubChem CID: 158215039
• Molecular Formula: C30H38ClF2N3O4
• Molecular Weight: 578.10 g/mol
• Exact Mass: 577.25
• IUPAC Name: (2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride
• SMILES: CCC(=O)NCCN1C(=O)[C@](C)(c2cc(F)cc(F)c2)Oc2ccc(C(=O)N(C(C)C)C3CCCCC3)cc21.Cl
• InChI: InChI=1S/C30H37F2N3O4.ClH/c1-5-27(36)33-13-14-34-25-15-20(28(37)35(19(2)3)24-9-7-6-8-10-24)11-12-26(25)39-30(4,29(34)38)21-16-22(31)18-23(32)17-21;/h11-12,15-19,24H,5-10,13-14H2,1-4H3,(H,33,36);1H/t30-;/m0./s1
• InChIKey: ZOJRDPFYYQWELL-CZCBIWLKSA-N
• XLogP: 5.74
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.10
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride?

The IUPAC name of (2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride (CID 158215039) is (2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride.

What is the SMILES notation for (2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride?

The canonical SMILES for (2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride is CCC(=O)NCCN1C(=O)[C@](C)(c2cc(F)cc(F)c2)Oc2ccc(C(=O)N(C(C)C)C3CCCCC3)cc21.Cl.

What is the InChIKey of (2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride?

The InChIKey is ZOJRDPFYYQWELL-CZCBIWLKSA-N. The full InChI is InChI=1S/C30H37F2N3O4.ClH/c1-5-27(36)33-13-14-34-25-15-20(28(37)35(19(2)3)24-9-7-6-8-10-24)11-12-26(25)39-30(4,29(34)38)21-16-22(31)18-23(32)17-21;/h11-12,15-19,24H,5-10,13-14H2,1-4H3,(H,33,36);1H/t30-;/m0./s1.

What are the key properties of (2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride?

(2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride has a molecular weight of 578.10 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-(3,5-difluorophenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride is sourced from PubChem (CID 158215039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).