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

C31H32FN5O — CID 146676617

IUPAC3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-cyclopropylpyridin-4-amine
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cncc(C5CC5)c4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C31H32FN5O/c1-18-10-21(12-22(32)11-18)26-16-36-27-5-4-20(25-15-34-14-24(30(25)33)19-2-3-19)13-23(27)31(26)37-8-6-29-28(17-37)35-7-9-38-29/h4-5,10-16,19,28-29,35H,2-3,6-9,17H2,1H3,(H2,33,34)/t28-,29-/m1/s1
InChIKeyHBZGNFXQHATEIQ-FQLXRVMXSA-N
MW509.63 g/mol
LogP5.44
Rot. Bonds4

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

3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-cyclopropylpyridin-4-amine (PubChem CID 146676617) has the molecular formula C31H32FN5O and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-cyclopropylpyridin-4-amine.

Molecular Properties

Compound Name3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-cyclopropylpyridin-4-amine
PubChem CID146676617
Molecular FormulaC31H32FN5O
Molecular Weight509.63 g/mol
Exact Mass509.26
IUPAC Name3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-cyclopropylpyridin-4-amine
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cncc(C5CC5)c4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C31H32FN5O/c1-18-10-21(12-22(32)11-18)26-16-36-27-5-4-20(25-15-34-14-24(30(25)33)19-2-3-19)13-23(27)31(26)37-8-6-29-28(17-37)35-7-9-38-29/h4-5,10-16,19,28-29,35H,2-3,6-9,17H2,1H3,(H2,33,34)/t28-,29-/m1/s1
InChIKeyHBZGNFXQHATEIQ-FQLXRVMXSA-N
XLogP5.44
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-cyclopropylpyridin-4-amine?
The IUPAC name of 3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-cyclopropylpyridin-4-amine (CID 146676617) is 3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-cyclopropylpyridin-4-amine.
What is the SMILES notation for 3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-cyclopropylpyridin-4-amine?
The canonical SMILES for 3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-cyclopropylpyridin-4-amine is Cc1cc(F)cc(-c2cnc3ccc(-c4cncc(C5CC5)c4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1.
What is the InChIKey of 3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-cyclopropylpyridin-4-amine?
The InChIKey is HBZGNFXQHATEIQ-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H32FN5O/c1-18-10-21(12-22(32)11-18)26-16-36-27-5-4-20(25-15-34-14-24(30(25)33)19-2-3-19)13-23(27)31(26)37-8-6-29-28(17-37)35-7-9-38-29/h4-5,10-16,19,28-29,35H,2-3,6-9,17H2,1H3,(H2,33,34)/t28-,29-/m1/s1.
What are the key properties of 3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-cyclopropylpyridin-4-amine?
3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-cyclopropylpyridin-4-amine has a molecular weight of 509.63 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-cyclopropylpyridin-4-amine is sourced from PubChem (CID 146676617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).