US10377770, Example 65

C27H26F3N3O3 — CID 129248757

IUPACN-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC1=C(C=C(C=C1)NC(=O)C2=CC(=NC=C2)C(F)(F)F)C3=CC4=C(C[C@@H]([C@H]5N4CCOC5)CO)C=C3
InChIInChI=1S/C27H26F3N3O3/c1-16-2-5-21(32-26(35)19-6-7-31-25(12-19)27(28,29)30)13-22(16)17-3-4-18-10-20(14-34)24-15-36-9-8-33(24)23(18)11-17/h2-7,11-13,20,24,34H,8-10,14-15H2,1H3,(H,32,35)/t20-,24+/m1/s1
InChIKeyWGOPSARNVQIZTJ-YKSBVNFPSA-N
MW497.50 g/mol
LogP4.00
Rot. Bonds4

About US10377770, Example 65

US10377770, Example 65 (PubChem CID 129248757) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.50 g/mol. Its IUPAC name is N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameUS10377770, Example 65
PubChem CID129248757
Molecular FormulaC27H26F3N3O3
Molecular Weight497.50 g/mol
Exact Mass497.19
IUPAC NameN-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC1=C(C=C(C=C1)NC(=O)C2=CC(=NC=C2)C(F)(F)F)C3=CC4=C(C[C@@H]([C@H]5N4CCOC5)CO)C=C3
InChIInChI=1S/C27H26F3N3O3/c1-16-2-5-21(32-26(35)19-6-7-31-25(12-19)27(28,29)30)13-22(16)17-3-4-18-10-20(14-34)24-15-36-9-8-33(24)23(18)11-17/h2-7,11-13,20,24,34H,8-10,14-15H2,1H3,(H,32,35)/t20-,24+/m1/s1
InChIKeyWGOPSARNVQIZTJ-YKSBVNFPSA-N
XLogP4.00
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity768

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US10377770, Example 101
CID 129248485
US10377770, Example 160
CID 129248557
US10377770, Example 4
CID 129248600
US10377770, Example 19
CID 129248607
US10377770, Example 24
CID 129248637
US10377770, Example 120
CID 129248646
US10377770, Example 30
CID 129248670
US10377770, Example 334
CID 129248675
US10377770, Example 3
CID 129248690
US10377770, Example 5
CID 129248692
US10377770, Example 363
CID 129248708
US10377770, Example 448
CID 129248711

Frequently Asked Questions

What is the IUPAC name of US10377770, Example 65?
The IUPAC name of US10377770, Example 65 (CID 129248757) is N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for US10377770, Example 65?
The canonical SMILES for US10377770, Example 65 is CC1=C(C=C(C=C1)NC(=O)C2=CC(=NC=C2)C(F)(F)F)C3=CC4=C(C[C@@H]([C@H]5N4CCOC5)CO)C=C3.
What is the InChIKey of US10377770, Example 65?
The InChIKey is WGOPSARNVQIZTJ-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-16-2-5-21(32-26(35)19-6-7-31-25(12-19)27(28,29)30)13-22(16)17-3-4-18-10-20(14-34)24-15-36-9-8-33(24)23(18)11-17/h2-7,11-13,20,24,34H,8-10,14-15H2,1H3,(H,32,35)/t20-,24+/m1/s1.
What are the key properties of US10377770, Example 65?
US10377770, Example 65 has a molecular weight of 497.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for US10377770, Example 65 is sourced from PubChem (CID 129248757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).