3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine

C27H25F2N5O — CID 134168325

IUPAC3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine
SMILESNc1ncccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC4NCCO[C@@H]4C3)c2c1
InChIInChI=1S/C27H25F2N5O/c28-18-10-17(11-19(29)13-18)22-14-33-23-4-3-16(20-2-1-6-32-27(20)30)12-21(23)26(22)34-8-5-24-25(15-34)35-9-7-31-24/h1-4,6,10-14,24-25,31H,5,7-9,15H2,(H2,30,32)/t24?,25-/m1/s1
InChIKeyKXBIUWUEEUYCQP-WUBHUQEYSA-N
MW473.53 g/mol
LogP4.39
Rot. Bonds3

About 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine

3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine (PubChem CID 134168325) has the molecular formula C27H25F2N5O and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine
PubChem CID134168325
Molecular FormulaC27H25F2N5O
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine
SMILESNc1ncccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC4NCCO[C@@H]4C3)c2c1
InChIInChI=1S/C27H25F2N5O/c28-18-10-17(11-19(29)13-18)22-14-33-23-4-3-16(20-2-1-6-32-27(20)30)12-21(23)26(22)34-8-5-24-25(15-34)35-9-7-31-24/h1-4,6,10-14,24-25,31H,5,7-9,15H2,(H2,30,32)/t24?,25-/m1/s1
InChIKeyKXBIUWUEEUYCQP-WUBHUQEYSA-N
XLogP4.39
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine?
The IUPAC name of 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine (CID 134168325) is 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine.
What is the SMILES notation for 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine?
The canonical SMILES for 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine is Nc1ncccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC4NCCO[C@@H]4C3)c2c1.
What is the InChIKey of 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine?
The InChIKey is KXBIUWUEEUYCQP-WUBHUQEYSA-N. The full InChI is InChI=1S/C27H25F2N5O/c28-18-10-17(11-19(29)13-18)22-14-33-23-4-3-16(20-2-1-6-32-27(20)30)12-21(23)26(22)34-8-5-24-25(15-34)35-9-7-31-24/h1-4,6,10-14,24-25,31H,5,7-9,15H2,(H2,30,32)/t24?,25-/m1/s1.
What are the key properties of 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine?
3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine has a molecular weight of 473.53 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyridin-2-amine is sourced from PubChem (CID 134168325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).