N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide

C24H36ClN3O2 — CID 162646791

IUPACN-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide
SMILESC[C@H]1CN(CCC2CCC(NC(=O)N3CCOCC3)CC2)CCc2ccc(Cl)cc21
InChIInChI=1S/C24H36ClN3O2/c1-18-17-27(11-9-20-4-5-21(25)16-23(18)20)10-8-19-2-6-22(7-3-19)26-24(29)28-12-14-30-15-13-28/h4-5,16,18-19,22H,2-3,6-15,17H2,1H3,(H,26,29)/t18-,19?,22?/m0/s1
InChIKeyUNEYERITNKRLJR-PGFLUOATSA-N
MW434.02 g/mol
LogP4.29
Rot. Bonds4

About N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide

N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide (PubChem CID 162646791) has the molecular formula C24H36ClN3O2 and a molecular weight of 434.02 g/mol. Its IUPAC name is N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide
PubChem CID162646791
Molecular FormulaC24H36ClN3O2
Molecular Weight434.02 g/mol
Exact Mass433.25
IUPAC NameN-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide
SMILESC[C@H]1CN(CCC2CCC(NC(=O)N3CCOCC3)CC2)CCc2ccc(Cl)cc21
InChIInChI=1S/C24H36ClN3O2/c1-18-17-27(11-9-20-4-5-21(25)16-23(18)20)10-8-19-2-6-22(7-3-19)26-24(29)28-12-14-30-15-13-28/h4-5,16,18-19,22H,2-3,6-15,17H2,1H3,(H,26,29)/t18-,19?,22?/m0/s1
InChIKeyUNEYERITNKRLJR-PGFLUOATSA-N
XLogP4.29
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.02
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide (CID 162646791) is N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide is C[C@H]1CN(CCC2CCC(NC(=O)N3CCOCC3)CC2)CCc2ccc(Cl)cc21.
What is the InChIKey of N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide?
The InChIKey is UNEYERITNKRLJR-PGFLUOATSA-N. The full InChI is InChI=1S/C24H36ClN3O2/c1-18-17-27(11-9-20-4-5-21(25)16-23(18)20)10-8-19-2-6-22(7-3-19)26-24(29)28-12-14-30-15-13-28/h4-5,16,18-19,22H,2-3,6-15,17H2,1H3,(H,26,29)/t18-,19?,22?/m0/s1.
What are the key properties of N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide?
N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide has a molecular weight of 434.02 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 162646791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).