5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine

C29H42FN3 — CID 167493038

IUPAC5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine
SMILESCCCCC(CC(C)CC)NC1=c2cnccc2=C(c2ccc(C(C)F)cc2CC)NCC1
InChIInChI=1S/C29H42FN3/c1-6-9-10-24(17-20(4)7-2)33-28-14-16-32-29(26-13-15-31-19-27(26)28)25-12-11-23(21(5)30)18-22(25)8-3/h11-13,15,18-21,24,32-33H,6-10,14,16-17H2,1-5H3
InChIKeyKRLSGZGLFWFDLO-UHFFFAOYSA-N
MW451.67 g/mol
LogP5.52
Rot. Bonds11

About 5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine

5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine (PubChem CID 167493038) has the molecular formula C29H42FN3 and a molecular weight of 451.67 g/mol. Its IUPAC name is 5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine.

Molecular Properties

Compound Name5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine
PubChem CID167493038
Molecular FormulaC29H42FN3
Molecular Weight451.67 g/mol
Exact Mass451.34
IUPAC Name5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine
SMILESCCCCC(CC(C)CC)NC1=c2cnccc2=C(c2ccc(C(C)F)cc2CC)NCC1
InChIInChI=1S/C29H42FN3/c1-6-9-10-24(17-20(4)7-2)33-28-14-16-32-29(26-13-15-31-19-27(26)28)25-12-11-23(21(5)30)18-22(25)8-3/h11-13,15,18-21,24,32-33H,6-10,14,16-17H2,1-5H3
InChIKeyKRLSGZGLFWFDLO-UHFFFAOYSA-N
XLogP5.52
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.67
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine?
The IUPAC name of 5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine (CID 167493038) is 5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine.
What is the SMILES notation for 5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine?
The canonical SMILES for 5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine is CCCCC(CC(C)CC)NC1=c2cnccc2=C(c2ccc(C(C)F)cc2CC)NCC1.
What is the InChIKey of 5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine?
The InChIKey is KRLSGZGLFWFDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3/c1-6-9-10-24(17-20(4)7-2)33-28-14-16-32-29(26-13-15-31-19-27(26)28)25-12-11-23(21(5)30)18-22(25)8-3/h11-13,15,18-21,24,32-33H,6-10,14,16-17H2,1-5H3.
What are the key properties of 5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine?
5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine has a molecular weight of 451.67 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethyl-4-(1-fluoroethyl)phenyl]-N-(3-methylnonan-5-yl)-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine is sourced from PubChem (CID 167493038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).