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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESCCC(=O)NCCN1C(=O)[C@](C)(c2cc(F)cc(F)c2)Oc2ccc(C(=O)N(C(C)C)C3CCCCC3)cc21.Cl
InChIInChI=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
InChIKeyZOJRDPFYYQWELL-CZCBIWLKSA-N
MW578.10 g/mol
LogP5.74
Rot. Bonds8

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 CID158215039
Molecular FormulaC30H38ClF2N3O4
Molecular Weight578.10 g/mol
Exact Mass577.25
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
SMILESCCC(=O)NCCN1C(=O)[C@](C)(c2cc(F)cc(F)c2)Oc2ccc(C(=O)N(C(C)C)C3CCCCC3)cc21.Cl
InChIInChI=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
InChIKeyZOJRDPFYYQWELL-CZCBIWLKSA-N
XLogP5.74
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.10
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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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).

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