tert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C33H41ClF2N4O7 — CID 90809850

IUPACtert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCOC(=O)NCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2cc(Cl)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C33H41ClF2N4O7/c1-19(2)40(23-9-8-11-38(18-23)31(44)47-32(3,4)5)28(41)24-16-26-27(17-25(24)34)46-33(6,20-13-21(35)15-22(36)14-20)29(42)39(26)12-10-37-30(43)45-7/h13-17,19,23H,8-12,18H2,1-7H3,(H,37,43)/t23-,33?/m1/s1
InChIKeyPUKZBZBIUZHCHQ-PXWGLLCJSA-N
MW679.16 g/mol
LogP5.87
Rot. Bonds7

About tert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 90809850) has the molecular formula C33H41ClF2N4O7 and a molecular weight of 679.16 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID90809850
Molecular FormulaC33H41ClF2N4O7
Molecular Weight679.16 g/mol
Exact Mass678.26
IUPAC Nametert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCOC(=O)NCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2cc(Cl)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C33H41ClF2N4O7/c1-19(2)40(23-9-8-11-38(18-23)31(44)47-32(3,4)5)28(41)24-16-26-27(17-25(24)34)46-33(6,20-13-21(35)15-22(36)14-20)29(42)39(26)12-10-37-30(43)45-7/h13-17,19,23H,8-12,18H2,1-7H3,(H,37,43)/t23-,33?/m1/s1
InChIKeyPUKZBZBIUZHCHQ-PXWGLLCJSA-N
XLogP5.87
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.16
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-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-{(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
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
2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide
CID 46155085
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-{6-[2-(4-Chloro-2-fluorophenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL}-N-(2-phenylethyl)acetamide
CID 46034954
4-{6-[2-(3-Chloro-4-fluorophenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL}-N-(2-methoxyethyl)butanamide
CID 46035336
4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide
CID 162656148

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 90809850) is tert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-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-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is COC(=O)NCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2cc(Cl)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.
What is the InChIKey of tert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is PUKZBZBIUZHCHQ-PXWGLLCJSA-N. The full InChI is InChI=1S/C33H41ClF2N4O7/c1-19(2)40(23-9-8-11-38(18-23)31(44)47-32(3,4)5)28(41)24-16-26-27(17-25(24)34)46-33(6,20-13-21(35)15-22(36)14-20)29(42)39(26)12-10-37-30(43)45-7/h13-17,19,23H,8-12,18H2,1-7H3,(H,37,43)/t23-,33?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 679.16 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[7-chloro-2-(3,5-difluorophenyl)-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 90809850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).