methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate

C21H28FN3O3 — CID 155664744

IUPACmethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate
SMILESCOC(=O)C1COCC1c1ccc2[nH]c([C@@H](N)C3CCC(C)CC3)nc2c1F
InChIInChI=1S/C21H28FN3O3/c1-11-3-5-12(6-4-11)18(23)20-24-16-8-7-13(17(22)19(16)25-20)14-9-28-10-15(14)21(26)27-2/h7-8,11-12,14-15,18H,3-6,9-10,23H2,1-2H3,(H,24,25)/t11?,12?,14?,15?,18-/m0/s1
InChIKeyGIGMKWQJSIDQTO-ODVKPOPGSA-N
MW389.47 g/mol
LogP3.43
Rot. Bonds4

About methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate

methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate (PubChem CID 155664744) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate
PubChem CID155664744
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Namemethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate
SMILESCOC(=O)C1COCC1c1ccc2[nH]c([C@@H](N)C3CCC(C)CC3)nc2c1F
InChIInChI=1S/C21H28FN3O3/c1-11-3-5-12(6-4-11)18(23)20-24-16-8-7-13(17(22)19(16)25-20)14-9-28-10-15(14)21(26)27-2/h7-8,11-12,14-15,18H,3-6,9-10,23H2,1-2H3,(H,24,25)/t11?,12?,14?,15?,18-/m0/s1
InChIKeyGIGMKWQJSIDQTO-ODVKPOPGSA-N
XLogP3.43
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate?
The IUPAC name of methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate (CID 155664744) is methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate.
What is the SMILES notation for methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate?
The canonical SMILES for methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate is COC(=O)C1COCC1c1ccc2[nH]c([C@@H](N)C3CCC(C)CC3)nc2c1F.
What is the InChIKey of methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate?
The InChIKey is GIGMKWQJSIDQTO-ODVKPOPGSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-11-3-5-12(6-4-11)18(23)20-24-16-8-7-13(17(22)19(16)25-20)14-9-28-10-15(14)21(26)27-2/h7-8,11-12,14-15,18H,3-6,9-10,23H2,1-2H3,(H,24,25)/t11?,12?,14?,15?,18-/m0/s1.
What are the key properties of methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate?
methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate is sourced from PubChem (CID 155664744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).