cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid

C18H23NO3 — CID 124606569

IUPACcis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H](C(=O)N2CCCc3ccccc3C2)C1
InChIInChI=1S/C18H23NO3/c20-17(14-7-3-8-15(11-14)18(21)22)19-10-4-9-13-5-1-2-6-16(13)12-19/h1-2,5-6,14-15H,3-4,7-12H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyHQWIEKYVKLHFLA-LSDHHAIUSA-N
MW301.39 g/mol
LogP2.85
Rot. Bonds2

About cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 124606569) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID124606569
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namecis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H](C(=O)N2CCCc3ccccc3C2)C1
InChIInChI=1S/C18H23NO3/c20-17(14-7-3-8-15(11-14)18(21)22)19-10-4-9-13-5-1-2-6-16(13)12-19/h1-2,5-6,14-15H,3-4,7-12H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyHQWIEKYVKLHFLA-LSDHHAIUSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2-aminocyclopentyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 64824668
cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 139534269
3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103550512
5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)piperidin-2-one
CID 76986559
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630
trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 124778341
(3-aminocyclopentyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66030477
3-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 106316277
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
3-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carboxylic acid
CID 139695348

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid (CID 124606569) is cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@H](C(=O)N2CCCc3ccccc3C2)C1.
What is the InChIKey of cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is HQWIEKYVKLHFLA-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23NO3/c20-17(14-7-3-8-15(11-14)18(21)22)19-10-4-9-13-5-1-2-6-16(13)12-19/h1-2,5-6,14-15H,3-4,7-12H2,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124606569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).