tert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C28H39ClF2N4O6 — CID 91174408

IUPACtert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1Cl)OC(C)(C)C(=O)N2CCNC(=O)C(F)F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H39ClF2N4O6/c1-16(2)35(17-9-8-11-33(15-17)26(39)41-27(3,4)5)24(37)18-13-20-21(14-19(18)29)40-28(6,7)25(38)34(20)12-10-32-23(36)22(30)31/h13-14,16-17,22H,8-12,15H2,1-7H3,(H,32,36)/t17-/m1/s1
InChIKeyZCAUKXJQQXMVHE-QGZVFWFLSA-N
MW601.09 g/mol
LogP4.48
Rot. Bonds7

About tert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 91174408) has the molecular formula C28H39ClF2N4O6 and a molecular weight of 601.09 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID91174408
Molecular FormulaC28H39ClF2N4O6
Molecular Weight601.09 g/mol
Exact Mass600.25
IUPAC Nametert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1Cl)OC(C)(C)C(=O)N2CCNC(=O)C(F)F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H39ClF2N4O6/c1-16(2)35(17-9-8-11-33(15-17)26(39)41-27(3,4)5)24(37)18-13-20-21(14-19(18)29)40-28(6,7)25(38)34(20)12-10-32-23(36)22(30)31/h13-14,16-17,22H,8-12,15H2,1-7H3,(H,32,36)/t17-/m1/s1
InChIKeyZCAUKXJQQXMVHE-QGZVFWFLSA-N
XLogP4.48
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.09
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

US10017502, Example 6b
CID 118599769
2-[(3S)-7-chloro-6-(2-methylpropyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 155535034
2,2-Dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-yl-ethyl)-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid isopropylamide
CID 3223043
2-{(3S)-7-Chloro-4-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetamide
CID 118599615
2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
CID 118599756
N-cyclopentyl-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 655195
2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide
CID 155552723
2-{7-Chloro-4-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl}-N-methylacetamide
CID 118599618
4-[2-(2,6-Dimethyl-piperidin-1-yl)-2-oxo-ethyl]-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid cyclohexylamide
CID 655547
2-{(3R)-7-Chloro-4-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetamide
CID 118599633
US10017502, Example 6a
CID 118599716
2,2-Dimethyl-4-[2-(4-methyl-piperidin-1-yl)-2-oxo-ethyl]-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid isopropylamide
CID 3223030

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 91174408) is tert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CC(C)N(C(=O)c1cc2c(cc1Cl)OC(C)(C)C(=O)N2CCNC(=O)C(F)F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is ZCAUKXJQQXMVHE-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H39ClF2N4O6/c1-16(2)35(17-9-8-11-33(15-17)26(39)41-27(3,4)5)24(37)18-13-20-21(14-19(18)29)40-28(6,7)25(38)34(20)12-10-32-23(36)22(30)31/h13-14,16-17,22H,8-12,15H2,1-7H3,(H,32,36)/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 601.09 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[7-chloro-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 91174408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).