4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide

C26H29ClFN3O2 — CID 166553109

IUPAC4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)CC1
InChIInChI=1S/C26H29ClFN3O2/c1-29-26(32)18-4-2-17(3-5-18)15-30-10-11-33-25-20(16-30)13-22(14-23(25)27)31-9-8-19-12-21(28)6-7-24(19)31/h6-9,12-14,17-18H,2-5,10-11,15-16H2,1H3,(H,29,32)
InChIKeyYWUOQFSHXGNLME-UHFFFAOYSA-N
MW469.99 g/mol
LogP5.17
Rot. Bonds4

About 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide

4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 166553109) has the molecular formula C26H29ClFN3O2 and a molecular weight of 469.99 g/mol. Its IUPAC name is 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide
PubChem CID166553109
Molecular FormulaC26H29ClFN3O2
Molecular Weight469.99 g/mol
Exact Mass469.19
IUPAC Name4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)CC1
InChIInChI=1S/C26H29ClFN3O2/c1-29-26(32)18-4-2-17(3-5-18)15-30-10-11-33-25-20(16-30)13-22(14-23(25)27)31-9-8-19-12-21(28)6-7-24(19)31/h6-9,12-14,17-18H,2-5,10-11,15-16H2,1H3,(H,29,32)
InChIKeyYWUOQFSHXGNLME-UHFFFAOYSA-N
XLogP5.17
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide (CID 166553109) is 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)CC1.
What is the InChIKey of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is YWUOQFSHXGNLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O2/c1-29-26(32)18-4-2-17(3-5-18)15-30-10-11-33-25-20(16-30)13-22(14-23(25)27)31-9-8-19-12-21(28)6-7-24(19)31/h6-9,12-14,17-18H,2-5,10-11,15-16H2,1H3,(H,29,32).
What are the key properties of 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide?
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 469.99 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 166553109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).