(1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C31H44ClF3N4O7 — CID 70142059

IUPAC(1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCC(=O)NCCN1C(=O)[C@](C)(CCO)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(Cl)C(C)C)C3)cc21
InChIInChI=1S/C31H44ClF3N4O7/c1-7-25(41)36-11-13-38-23-15-21(22(31(33,34)35)16-24(23)46-30(6,10-14-40)28(38)43)27(42)39(19(4)5)20-9-8-12-37(17-20)29(44)45-26(32)18(2)3/h15-16,18-20,26,40H,7-14,17H2,1-6H3,(H,36,41)/t20-,26?,30+/m1/s1
InChIKeyXMYIWZNPHGBLOJ-KXMMGHJMSA-N
MW677.16 g/mol
LogP4.77
Rot. Bonds11

About (1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

(1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 70142059) has the molecular formula C31H44ClF3N4O7 and a molecular weight of 677.16 g/mol. Its IUPAC name is (1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID70142059
Molecular FormulaC31H44ClF3N4O7
Molecular Weight677.16 g/mol
Exact Mass676.29
IUPAC Name(1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCC(=O)NCCN1C(=O)[C@](C)(CCO)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(Cl)C(C)C)C3)cc21
InChIInChI=1S/C31H44ClF3N4O7/c1-7-25(41)36-11-13-38-23-15-21(22(31(33,34)35)16-24(23)46-30(6,10-14-40)28(38)43)27(42)39(19(4)5)20-9-8-12-37(17-20)29(44)45-26(32)18(2)3/h15-16,18-20,26,40H,7-14,17H2,1-6H3,(H,36,41)/t20-,26?,30+/m1/s1
InChIKeyXMYIWZNPHGBLOJ-KXMMGHJMSA-N
XLogP4.77
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.16
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide
CID 146616032
N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 155522508
[(1R)-1-(2-methylpropanoyloxy)ethyl] (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872017
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[[2-(methoxymethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49871832
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49871833
1-(2,2-difluoroacetyl)oxyethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872210
1-(cyclohexanecarbonyloxy)ethyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872212
N-[(3R)-1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
CID 49872310
N-[(3R)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
CID 49872311
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[[(2R)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872315
N-[(3R)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
CID 49872411
N-[(3R)-1-acetylpiperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
CID 49872412

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of (1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 70142059) is (1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for (1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for (1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CCC(=O)NCCN1C(=O)[C@](C)(CCO)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(Cl)C(C)C)C3)cc21.
What is the InChIKey of (1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is XMYIWZNPHGBLOJ-KXMMGHJMSA-N. The full InChI is InChI=1S/C31H44ClF3N4O7/c1-7-25(41)36-11-13-38-23-15-21(22(31(33,34)35)16-24(23)46-30(6,10-14-40)28(38)43)27(42)39(19(4)5)20-9-8-12-37(17-20)29(44)45-26(32)18(2)3/h15-16,18-20,26,40H,7-14,17H2,1-6H3,(H,36,41)/t20-,26?,30+/m1/s1.
What are the key properties of (1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
(1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 677.16 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methylpropyl) (3R)-3-[[(2S)-2-(2-hydroxyethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 70142059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).