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

C30H27F2N5O — CID 146676620

IUPAC3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-4-amine
SMILESCC#Cc1cncc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CC[C@H]5OCCN[C@@H]5C4)c3c2)c1N
InChIInChI=1S/C30H27F2N5O/c1-2-3-19-14-34-15-24(29(19)33)18-4-5-26-23(12-18)30(37-8-6-28-27(17-37)35-7-9-38-28)25(16-36-26)20-10-21(31)13-22(32)11-20/h4-5,10-16,27-28,35H,6-9,17H2,1H3,(H2,33,34)/t27-,28-/m1/s1
InChIKeyVVGBQKHOSUUIBP-VSGBNLITSA-N
MW511.58 g/mol
LogP4.76
Rot. Bonds3

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

3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-4-amine (PubChem CID 146676620) has the molecular formula C30H27F2N5O and a molecular weight of 511.58 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-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-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-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-4-amine
PubChem CID146676620
Molecular FormulaC30H27F2N5O
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-4-amine
SMILESCC#Cc1cncc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CC[C@H]5OCCN[C@@H]5C4)c3c2)c1N
InChIInChI=1S/C30H27F2N5O/c1-2-3-19-14-34-15-24(29(19)33)18-4-5-26-23(12-18)30(37-8-6-28-27(17-37)35-7-9-38-28)25(16-36-26)20-10-21(31)13-22(32)11-20/h4-5,10-16,27-28,35H,6-9,17H2,1H3,(H2,33,34)/t27-,28-/m1/s1
InChIKeyVVGBQKHOSUUIBP-VSGBNLITSA-N
XLogP4.76
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-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-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-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-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-4-amine (CID 146676620) is 3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-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-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-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-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-4-amine is CC#Cc1cncc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CC[C@H]5OCCN[C@@H]5C4)c3c2)c1N.
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-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-4-amine?
The InChIKey is VVGBQKHOSUUIBP-VSGBNLITSA-N. The full InChI is InChI=1S/C30H27F2N5O/c1-2-3-19-14-34-15-24(29(19)33)18-4-5-26-23(12-18)30(37-8-6-28-27(17-37)35-7-9-38-28)25(16-36-26)20-10-21(31)13-22(32)11-20/h4-5,10-16,27-28,35H,6-9,17H2,1H3,(H2,33,34)/t27-,28-/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-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-4-amine?
3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-4-amine has a molecular weight of 511.58 g/mol, XLogP of 4.76, 3 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-(3,5-difluorophenyl)quinolin-6-yl]-5-prop-1-ynylpyridin-4-amine is sourced from PubChem (CID 146676620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).