3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide

C22H22FN3O2 — CID 86693538

IUPAC3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
SMILESCC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1C1CC1
InChIInChI=1S/C22H22FN3O2/c1-22(2,28)6-5-12-9-16-15(10-17(12)23)13-7-14(8-13)26-19(11-3-4-11)18(20(24)27)25-21(16)26/h9-11,13-14,28H,3-4,7-8H2,1-2H3,(H2,24,27)
InChIKeyBDMSXRXYDARWCC-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.22
Rot. Bonds2

About 3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide

3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide (PubChem CID 86693538) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
PubChem CID86693538
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
SMILESCC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1C1CC1
InChIInChI=1S/C22H22FN3O2/c1-22(2,28)6-5-12-9-16-15(10-17(12)23)13-7-14(8-13)26-19(11-3-4-11)18(20(24)27)25-21(16)26/h9-11,13-14,28H,3-4,7-8H2,1-2H3,(H2,24,27)
InChIKeyBDMSXRXYDARWCC-UHFFFAOYSA-N
XLogP3.22
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?
The IUPAC name of 3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide (CID 86693538) is 3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide.
What is the SMILES notation for 3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?
The canonical SMILES for 3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide is CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1C1CC1.
What is the InChIKey of 3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?
The InChIKey is BDMSXRXYDARWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-22(2,28)6-5-12-9-16-15(10-17(12)23)13-7-14(8-13)26-19(11-3-4-11)18(20(24)27)25-21(16)26/h9-11,13-14,28H,3-4,7-8H2,1-2H3,(H2,24,27).
What are the key properties of 3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?
3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide is sourced from PubChem (CID 86693538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).