1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide

C18H17ClF2N4O2 — CID 140600198

IUPAC1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide
SMILESC[C@]1(C2(C(=O)Nc3cccc4cc(Cl)cnc34)CC2)N=C(N)OCC1(F)F
InChIInChI=1S/C18H17ClF2N4O2/c1-16(18(20,21)9-27-15(22)25-16)17(5-6-17)14(26)24-12-4-2-3-10-7-11(19)8-23-13(10)12/h2-4,7-8H,5-6,9H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
InChIKeyAKKHSJRHMPPMAE-MRXNPFEDSA-N
MW394.81 g/mol
LogP3.35
Rot. Bonds3

About 1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide

1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide (PubChem CID 140600198) has the molecular formula C18H17ClF2N4O2 and a molecular weight of 394.81 g/mol. Its IUPAC name is 1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide
PubChem CID140600198
Molecular FormulaC18H17ClF2N4O2
Molecular Weight394.81 g/mol
Exact Mass394.10
IUPAC Name1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide
SMILESC[C@]1(C2(C(=O)Nc3cccc4cc(Cl)cnc34)CC2)N=C(N)OCC1(F)F
InChIInChI=1S/C18H17ClF2N4O2/c1-16(18(20,21)9-27-15(22)25-16)17(5-6-17)14(26)24-12-4-2-3-10-7-11(19)8-23-13(10)12/h2-4,7-8H,5-6,9H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
InChIKeyAKKHSJRHMPPMAE-MRXNPFEDSA-N
XLogP3.35
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide (CID 140600198) is 1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide is C[C@]1(C2(C(=O)Nc3cccc4cc(Cl)cnc34)CC2)N=C(N)OCC1(F)F.
What is the InChIKey of 1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide?
The InChIKey is AKKHSJRHMPPMAE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17ClF2N4O2/c1-16(18(20,21)9-27-15(22)25-16)17(5-6-17)14(26)24-12-4-2-3-10-7-11(19)8-23-13(10)12/h2-4,7-8H,5-6,9H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1.
What are the key properties of 1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide?
1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide has a molecular weight of 394.81 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-N-(3-chloroquinolin-8-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 140600198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).