(1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide

C21H20FN3O2 — CID 128968314

IUPAC(1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
SMILESCn1c(CNC(=O)[C@H]2C[C@@]23CCOc2ccc(F)cc23)nc2ccccc21
InChIInChI=1S/C21H20FN3O2/c1-25-17-5-3-2-4-16(17)24-19(25)12-23-20(26)15-11-21(15)8-9-27-18-7-6-13(22)10-14(18)21/h2-7,10,15H,8-9,11-12H2,1H3,(H,23,26)/t15-,21-/m1/s1
InChIKeyKTBMSESBZPMSSP-QVKFZJNVSA-N
MW365.41 g/mol
LogP3.07
Rot. Bonds3

About (1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide

(1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide (PubChem CID 128968314) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is (1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name(1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
PubChem CID128968314
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name(1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
SMILESCn1c(CNC(=O)[C@H]2C[C@@]23CCOc2ccc(F)cc23)nc2ccccc21
InChIInChI=1S/C21H20FN3O2/c1-25-17-5-3-2-4-16(17)24-19(25)12-23-20(26)15-11-21(15)8-9-27-18-7-6-13(22)10-14(18)21/h2-7,10,15H,8-9,11-12H2,1H3,(H,23,26)/t15-,21-/m1/s1
InChIKeyKTBMSESBZPMSSP-QVKFZJNVSA-N
XLogP3.07
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
CID 124608114
(1'R,4S)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
CID 154736325
N-[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
CID 71837112
1-(4-fluorobenzoyl)-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 55454693
2-(4-fluorophenoxy)-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 110712039
3-amino-N-[(1-methylbenzimidazol-2-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119834834
2-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17007726
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide
CID 109451131
2-amino-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120797215
(1'R,4S)-N-(2-methoxy-2-phenylethyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
CID 127265809
1-(2,2-dimethylpropyl)-3-[(1-methylbenzimidazol-2-yl)methyl]urea
CID 110747240
N-[(1-methylbenzimidazol-2-yl)methyl]-1-pyrrolidin-1-ylcyclopentane-1-carboxamide
CID 77081858

Frequently Asked Questions

What is the IUPAC name of (1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The IUPAC name of (1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide (CID 128968314) is (1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide.
What is the SMILES notation for (1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The canonical SMILES for (1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide is Cn1c(CNC(=O)[C@H]2C[C@@]23CCOc2ccc(F)cc23)nc2ccccc21.
What is the InChIKey of (1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The InChIKey is KTBMSESBZPMSSP-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-25-17-5-3-2-4-16(17)24-19(25)12-23-20(26)15-11-21(15)8-9-27-18-7-6-13(22)10-14(18)21/h2-7,10,15H,8-9,11-12H2,1H3,(H,23,26)/t15-,21-/m1/s1.
What are the key properties of (1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
(1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R)-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 128968314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).