(4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

C17H25F2N3O — CID 164640541

IUPAC(4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
SMILESCC(C)c1nc2c([nH]1)C[C@@H](C(=O)N1CCCC(F)(F)CC1)CC2
InChIInChI=1S/C17H25F2N3O/c1-11(2)15-20-13-5-4-12(10-14(13)21-15)16(23)22-8-3-6-17(18,19)7-9-22/h11-12H,3-10H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyWNGGEKSZHCYEMH-LBPRGKRZSA-N
MW325.40 g/mol
LogP3.29
Rot. Bonds2

About (4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

(4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone (PubChem CID 164640541) has the molecular formula C17H25F2N3O and a molecular weight of 325.40 g/mol. Its IUPAC name is (4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
PubChem CID164640541
Molecular FormulaC17H25F2N3O
Molecular Weight325.40 g/mol
Exact Mass325.20
IUPAC Name(4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
SMILESCC(C)c1nc2c([nH]1)C[C@@H](C(=O)N1CCCC(F)(F)CC1)CC2
InChIInChI=1S/C17H25F2N3O/c1-11(2)15-20-13-5-4-12(10-14(13)21-15)16(23)22-8-3-6-17(18,19)7-9-22/h11-12H,3-10H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyWNGGEKSZHCYEMH-LBPRGKRZSA-N
XLogP3.29
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
The IUPAC name of (4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone (CID 164640541) is (4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for (4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for (4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone is CC(C)c1nc2c([nH]1)C[C@@H](C(=O)N1CCCC(F)(F)CC1)CC2.
What is the InChIKey of (4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
The InChIKey is WNGGEKSZHCYEMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25F2N3O/c1-11(2)15-20-13-5-4-12(10-14(13)21-15)16(23)22-8-3-6-17(18,19)7-9-22/h11-12H,3-10H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
(4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone has a molecular weight of 325.40 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoroazepan-1-yl)-[(5S)-2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 164640541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).