2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide

C27H28F2N4O3 — CID 129248809

IUPAC2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCCC1CC2O
InChIInChI=1S/C27H28F2N4O3/c1-16-22(13-19(15-31-16)32-26(35)18-5-7-30-25(12-18)27(2,28)29)17-3-4-21-23(11-17)33-8-10-36-9-6-20(33)14-24(21)34/h3-5,7,11-13,15,20,24,34H,6,8-10,14H2,1-2H3,(H,32,35)
InChIKeyDXELJYVVQCDPTQ-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.85
Rot. Bonds4

About 2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 129248809) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
PubChem CID129248809
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCCC1CC2O
InChIInChI=1S/C27H28F2N4O3/c1-16-22(13-19(15-31-16)32-26(35)18-5-7-30-25(12-18)27(2,28)29)17-3-4-21-23(11-17)33-8-10-36-9-6-20(33)14-24(21)34/h3-5,7,11-13,15,20,24,34H,6,8-10,14H2,1-2H3,(H,32,35)
InChIKeyDXELJYVVQCDPTQ-UHFFFAOYSA-N
XLogP4.85
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide with MolForge

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Related Compounds

US10377770, Example 101
CID 129248485
US10377770, Example 441
CID 129248552
US10377770, Example 160
CID 129248557
US10377770, Example 4
CID 129248600
US10377770, Example 19
CID 129248607
US10377770, Example 24
CID 129248637
US10377770, Example 30
CID 129248670
US10377770, Example 334
CID 129248675
US10377770, Example 3
CID 129248690
US10377770, Example 5
CID 129248692
US10377770, Example 22
CID 129248892
US10377770, Example 14
CID 129248913

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 129248809) is 2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCCC1CC2O.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is DXELJYVVQCDPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-16-22(13-19(15-31-16)32-26(35)18-5-7-30-25(12-18)27(2,28)29)17-3-4-21-23(11-17)33-8-10-36-9-6-20(33)14-24(21)34/h3-5,7,11-13,15,20,24,34H,6,8-10,14H2,1-2H3,(H,32,35).
What are the key properties of 2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 129248809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).