(1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H23N3O3 — CID 100842869

IUPAC(1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1ccc2c(c1)nc1n2CCCCC1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C21H23N3O3/c25-20(18-12-5-6-13(10-12)19(18)21(26)27)22-14-7-8-16-15(11-14)23-17-4-2-1-3-9-24(16)17/h5-8,11-13,18-19H,1-4,9-10H2,(H,22,25)(H,26,27)/t12-,13-,18-,19+/m0/s1
InChIKeyHYLHBDXXMSRAKD-BIPCEHGGSA-N
MW365.43 g/mol
LogP3.22
Rot. Bonds3

About (1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100842869) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100842869
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1ccc2c(c1)nc1n2CCCCC1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C21H23N3O3/c25-20(18-12-5-6-13(10-12)19(18)21(26)27)22-14-7-8-16-15(11-14)23-17-4-2-1-3-9-24(16)17/h5-8,11-13,18-19H,1-4,9-10H2,(H,22,25)(H,26,27)/t12-,13-,18-,19+/m0/s1
InChIKeyHYLHBDXXMSRAKD-BIPCEHGGSA-N
XLogP3.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzoxazol-2-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)piperidine-4-carboxamide
CID 16596057
N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)piperidine-3-carboxamide;dihydrochloride
CID 119829247
(1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
CID 26647008
2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17434505
2-(methylamino)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide;hydrochloride
CID 120703565
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 119829292
4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid
CID 122074288
2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 40704476
(2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide
CID 129347182
2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17452731
3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3097308
(1R,2S,3S,4R)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18555464

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100842869) is (1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(Nc1ccc2c(c1)nc1n2CCCCC1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HYLHBDXXMSRAKD-BIPCEHGGSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-20(18-12-5-6-13(10-12)19(18)21(26)27)22-14-7-8-16-15(11-14)23-17-4-2-1-3-9-24(16)17/h5-8,11-13,18-19H,1-4,9-10H2,(H,22,25)(H,26,27)/t12-,13-,18-,19+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100842869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).