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

C24H35ClN2O2 — CID 162647966

IUPAC(2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide
SMILESC[C@H]1CN(CCC2CCC(NC(=O)[C@@H]3CCCO3)CC2)CCc2ccc(Cl)cc21
InChIInChI=1S/C24H35ClN2O2/c1-17-16-27(13-11-19-6-7-20(25)15-22(17)19)12-10-18-4-8-21(9-5-18)26-24(28)23-3-2-14-29-23/h6-7,15,17-18,21,23H,2-5,8-14,16H2,1H3,(H,26,28)/t17-,18?,21?,23-/m0/s1
InChIKeyZCTLRJWCRUVTOB-QLTWEHPCSA-N
MW419.01 g/mol
LogP4.55
Rot. Bonds5

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

(2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide (PubChem CID 162647966) has the molecular formula C24H35ClN2O2 and a molecular weight of 419.01 g/mol. Its IUPAC name is (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide
PubChem CID162647966
Molecular FormulaC24H35ClN2O2
Molecular Weight419.01 g/mol
Exact Mass418.24
IUPAC Name(2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide
SMILESC[C@H]1CN(CCC2CCC(NC(=O)[C@@H]3CCCO3)CC2)CCc2ccc(Cl)cc21
InChIInChI=1S/C24H35ClN2O2/c1-17-16-27(13-11-19-6-7-20(25)15-22(17)19)12-10-18-4-8-21(9-5-18)26-24(28)23-3-2-14-29-23/h6-7,15,17-18,21,23H,2-5,8-14,16H2,1H3,(H,26,28)/t17-,18?,21?,23-/m0/s1
InChIKeyZCTLRJWCRUVTOB-QLTWEHPCSA-N
XLogP4.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.01
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide (CID 162647966) is (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide is C[C@H]1CN(CCC2CCC(NC(=O)[C@@H]3CCCO3)CC2)CCc2ccc(Cl)cc21.
What is the InChIKey of (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide?
The InChIKey is ZCTLRJWCRUVTOB-QLTWEHPCSA-N. The full InChI is InChI=1S/C24H35ClN2O2/c1-17-16-27(13-11-19-6-7-20(25)15-22(17)19)12-10-18-4-8-21(9-5-18)26-24(28)23-3-2-14-29-23/h6-7,15,17-18,21,23H,2-5,8-14,16H2,1H3,(H,26,28)/t17-,18?,21?,23-/m0/s1.
What are the key properties of (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide?
(2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide has a molecular weight of 419.01 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]oxolane-2-carboxamide is sourced from PubChem (CID 162647966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).