4-[(4aS,8aS)-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 163199982

IUPAC4-[(4aS,8aS)-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(N2CC[C@@H]3NCCO[C@H]3C2)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)/t19-,22-/m0/s1
InChIKeyFPYHJHCNTHVAAR-UGKGYDQZSA-N
MW541.00 g/mol
LogP4.84
Rot. Bonds5

About 4-[(4aS,8aS)-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-[(4aS,8aS)-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 163199982) has the molecular formula C27H27ClF2N6O2 and a molecular weight of 541.00 g/mol. Its IUPAC name is 4-[(4aS,8aS)-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-[(4aS,8aS)-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 CID163199982
Molecular FormulaC27H27ClF2N6O2
Molecular Weight541.00 g/mol
Exact Mass540.19
IUPAC Name4-[(4aS,8aS)-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(N2CC[C@@H]3NCCO[C@H]3C2)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)/t19-,22-/m0/s1
InChIKeyFPYHJHCNTHVAAR-UGKGYDQZSA-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-[(4aS,8aS)-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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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aS)-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-[(4aS,8aS)-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 163199982) is 4-[(4aS,8aS)-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-[(4aS,8aS)-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-[(4aS,8aS)-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(N2CC[C@@H]3NCCO[C@H]3C2)c1-c1nc2c(OC)cc(F)cc2[nH]1.
What is the InChIKey of 4-[(4aS,8aS)-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-UGKGYDQZSA-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)/t19-,22-/m0/s1.
What are the key properties of 4-[(4aS,8aS)-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-[(4aS,8aS)-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-[(4aS,8aS)-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 163199982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).