4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine

C27H27ClF2N6O2 — CID 146450391

IUPAC4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine
SMILESCNc1ncc(-c2cc(F)cc(Cl)c2)c(N2CCC3NCCOC3C2)c1-c1nc2c(OC)cc(F)cc2[nH]1
InChIInChI=1S/C27H27ClF2N6O2/c1-31-26-23(27-34-20-10-17(30)11-21(37-2)24(20)35-27)25(36-5-3-19-22(13-36)38-6-4-32-19)18(12-33-26)14-7-15(28)9-16(29)8-14/h7-12,19,22,32H,3-6,13H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyFPYHJHCNTHVAAR-UHFFFAOYSA-N
MW541.00 g/mol
LogP4.84
Rot. Bonds5

About 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine

4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine (PubChem CID 146450391) has the molecular formula C27H27ClF2N6O2 and a molecular weight of 541.00 g/mol. Its IUPAC name is 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine.

Molecular Properties

Compound Name4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine
PubChem CID146450391
Molecular FormulaC27H27ClF2N6O2
Molecular Weight541.00 g/mol
Exact Mass540.19
IUPAC Name4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine
SMILESCNc1ncc(-c2cc(F)cc(Cl)c2)c(N2CCC3NCCOC3C2)c1-c1nc2c(OC)cc(F)cc2[nH]1
InChIInChI=1S/C27H27ClF2N6O2/c1-31-26-23(27-34-20-10-17(30)11-21(37-2)24(20)35-27)25(36-5-3-19-22(13-36)38-6-4-32-19)18(12-33-26)14-7-15(28)9-16(29)8-14/h7-12,19,22,32H,3-6,13H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyFPYHJHCNTHVAAR-UHFFFAOYSA-N
XLogP4.84
TPSA87.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.00
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine with MolForge

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Related Compounds

Branosotine
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CID 21994770
9-(benzyloxy)-N-(2-chloro-6-methylphenyl)imidazo[1,5-a]quinoxalin-4-amine
CID 21994984
N-(2-chloro-6-methylphenyl)-8-(3,5-dimethylpiperazin-1-yl)-7-methoxyimidazo[1,5-a]quinoxalin-4-amine
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N4-(2-chloro-6-methylphenyl)-8-methoxy-N7-(2-morpholinoethyl)imidazo[1,5-a]quinoxaline-4,7-diamine
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5-Chloro-4-(1H-indol-3-yl)-N-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)pyrimidin-2-amine
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2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
CID 146450393
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine
CID 146450437
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-N-methylpyridin-2-amine
CID 146450441
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine
CID 146450444

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine?
The IUPAC name of 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine (CID 146450391) is 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine.
What is the SMILES notation for 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine?
The canonical SMILES for 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine is CNc1ncc(-c2cc(F)cc(Cl)c2)c(N2CCC3NCCOC3C2)c1-c1nc2c(OC)cc(F)cc2[nH]1.
What is the InChIKey of 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine?
The InChIKey is FPYHJHCNTHVAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N6O2/c1-31-26-23(27-34-20-10-17(30)11-21(37-2)24(20)35-27)25(36-5-3-19-22(13-36)38-6-4-32-19)18(12-33-26)14-7-15(28)9-16(29)8-14/h7-12,19,22,32H,3-6,13H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine?
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine has a molecular weight of 541.00 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine is sourced from PubChem (CID 146450391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).