4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide

C39H46FN5O5 — CID 163470026

IUPAC4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide
SMILESCCC1CCN=C(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)C=C1C
InChIInChI=1S/C39H46FN5O5/c1-3-26-13-14-41-36(19-25(26)2)38(48)44-31-9-7-30(8-10-31)43-37(47)35-22-29(40)23-42-39(35)50-33-6-4-5-27(21-33)34-12-11-32(46)20-28(34)24-45-15-17-49-18-16-45/h4-6,11-12,19-23,26,30-31,46H,3,7-10,13-18,24H2,1-2H3,(H,43,47)(H,44,48)
InChIKeyBVUODFFLLNPGMS-UHFFFAOYSA-N
MW683.83 g/mol
LogP6.19
Rot. Bonds10

About 4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide

4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide (PubChem CID 163470026) has the molecular formula C39H46FN5O5 and a molecular weight of 683.83 g/mol. Its IUPAC name is 4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide
PubChem CID163470026
Molecular FormulaC39H46FN5O5
Molecular Weight683.83 g/mol
Exact Mass683.35
IUPAC Name4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide
SMILESCCC1CCN=C(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)C=C1C
InChIInChI=1S/C39H46FN5O5/c1-3-26-13-14-41-36(19-25(26)2)38(48)44-31-9-7-30(8-10-31)43-37(47)35-22-29(40)23-42-39(35)50-33-6-4-5-27(21-33)34-12-11-32(46)20-28(34)24-45-15-17-49-18-16-45/h4-6,11-12,19-23,26,30-31,46H,3,7-10,13-18,24H2,1-2H3,(H,43,47)(H,44,48)
InChIKeyBVUODFFLLNPGMS-UHFFFAOYSA-N
XLogP6.19
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide?
The IUPAC name of 4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide (CID 163470026) is 4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide.
What is the SMILES notation for 4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide?
The canonical SMILES for 4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide is CCC1CCN=C(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)C=C1C.
What is the InChIKey of 4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide?
The InChIKey is BVUODFFLLNPGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN5O5/c1-3-26-13-14-41-36(19-25(26)2)38(48)44-31-9-7-30(8-10-31)43-37(47)35-22-29(40)23-42-39(35)50-33-6-4-5-27(21-33)34-12-11-32(46)20-28(34)24-45-15-17-49-18-16-45/h4-6,11-12,19-23,26,30-31,46H,3,7-10,13-18,24H2,1-2H3,(H,43,47)(H,44,48).
What are the key properties of 4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide?
4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide has a molecular weight of 683.83 g/mol, XLogP of 6.19, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide is sourced from PubChem (CID 163470026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).