cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid

C19H17NO3 — CID 129467480

IUPACcis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C19H17NO3/c21-18(16-9-17(16)19(22)23)20-10-12-5-1-3-7-14(12)15-8-4-2-6-13(15)11-20/h1-8,16-17H,9-11H2,(H,22,23)/t16-,17+/m1/s1
InChIKeySSMXOPLBEUPCLC-SJORKVTESA-N
MW307.35 g/mol
LogP2.92
Rot. Bonds2

About cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 129467480) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID129467480
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Namecis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C19H17NO3/c21-18(16-9-17(16)19(22)23)20-10-12-5-1-3-7-14(12)15-8-4-2-6-13(15)11-20/h1-8,16-17H,9-11H2,(H,22,23)/t16-,17+/m1/s1
InChIKeySSMXOPLBEUPCLC-SJORKVTESA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid
CID 94373189
cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid
CID 114092405
(2-aminocyclopropyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 114999401
trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 7101559
2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 54876371
2-(2,5-dihydropyrrole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 131160531
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630
1,3-dihydroisoindol-2-yl-(2-hydroxycyclopentyl)methanone
CID 110015718
4-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonylamino)cyclohexane-1-carboxylic acid
CID 122024905
5,7-dihydrobenzo[d][2]benzazepin-6-yl(1,3-thiazolidin-4-yl)methanone;hydrochloride
CID 119315086
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylcyclopropane-1-carboxamide
CID 109137496
cis-(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311514

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid (CID 129467480) is cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1C(=O)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is SSMXOPLBEUPCLC-SJORKVTESA-N. The full InChI is InChI=1S/C19H17NO3/c21-18(16-9-17(16)19(22)23)20-10-12-5-1-3-7-14(12)15-8-4-2-6-13(15)11-20/h1-8,16-17H,9-11H2,(H,22,23)/t16-,17+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129467480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).