1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate

C40H32ClF6N7O5 — CID 158901228

IUPAC1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate
SMILESCc1cc(=O)c2ccc(Cl)nc2n1-c1cc(NC(=O)OC(C)(C)C)c(F)c(F)c1F.Cc1noc(C)c1-c1ccc2c(=O)cc(C)n(-c3cc(N)c(F)c(F)c3F)c2n1
InChIInChI=1S/C20H17ClF3N3O3.C20H15F3N4O2/c1-9-7-13(28)10-5-6-14(21)26-18(10)27(9)12-8-11(15(22)17(24)16(12)23)25-19(29)30-20(2,3)4;1-8-6-15(28)11-4-5-13(16-9(2)26-29-10(16)3)25-20(11)27(8)14-7-12(24)17(21)19(23)18(14)22/h5-8H,1-4H3,(H,25,29);4-7H,24H2,1-3H3
InChIKeyJFLXGETXPWJGEP-UHFFFAOYSA-N
MW840.18 g/mol
LogP9.08
Rot. Bonds4

About 1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate

1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate (PubChem CID 158901228) has the molecular formula C40H32ClF6N7O5 and a molecular weight of 840.18 g/mol. Its IUPAC name is 1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate.

Molecular Properties

Compound Name1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate
PubChem CID158901228
Molecular FormulaC40H32ClF6N7O5
Molecular Weight840.18 g/mol
Exact Mass839.21
IUPAC Name1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate
SMILESCc1cc(=O)c2ccc(Cl)nc2n1-c1cc(NC(=O)OC(C)(C)C)c(F)c(F)c1F.Cc1noc(C)c1-c1ccc2c(=O)cc(C)n(-c3cc(N)c(F)c(F)c3F)c2n1
InChIInChI=1S/C20H17ClF3N3O3.C20H15F3N4O2/c1-9-7-13(28)10-5-6-14(21)26-18(10)27(9)12-8-11(15(22)17(24)16(12)23)25-19(29)30-20(2,3)4;1-8-6-15(28)11-4-5-13(16-9(2)26-29-10(16)3)25-20(11)27(8)14-7-12(24)17(21)19(23)18(14)22/h5-8H,1-4H3,(H,25,29);4-7H,24H2,1-3H3
InChIKeyJFLXGETXPWJGEP-UHFFFAOYSA-N
XLogP9.08
TPSA160.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.18
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate
CID 89314738
tert-butyl N-(6-amino-2-methyl-3-pyridinyl)carbamate
CID 82342800
tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate
CID 90382991
tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate
CID 69489430
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-[2-amino-4-(5-methylthiophen-2-yl)phenyl]carbamate
CID 66619507
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693
tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate
CID 164897937
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
CID 158736365

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate?
The IUPAC name of 1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate (CID 158901228) is 1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate.
What is the SMILES notation for 1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate?
The canonical SMILES for 1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate is Cc1cc(=O)c2ccc(Cl)nc2n1-c1cc(NC(=O)OC(C)(C)C)c(F)c(F)c1F.Cc1noc(C)c1-c1ccc2c(=O)cc(C)n(-c3cc(N)c(F)c(F)c3F)c2n1.
What is the InChIKey of 1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate?
The InChIKey is JFLXGETXPWJGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3.C20H15F3N4O2/c1-9-7-13(28)10-5-6-14(21)26-18(10)27(9)12-8-11(15(22)17(24)16(12)23)25-19(29)30-20(2,3)4;1-8-6-15(28)11-4-5-13(16-9(2)26-29-10(16)3)25-20(11)27(8)14-7-12(24)17(21)19(23)18(14)22/h5-8H,1-4H3,(H,25,29);4-7H,24H2,1-3H3.
What are the key properties of 1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate?
1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate has a molecular weight of 840.18 g/mol, XLogP of 9.08, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate is sourced from PubChem (CID 158901228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).