(3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide

C18H23FN4O3 — CID 142533388

IUPAC(3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(C2CCOCC2)c2nc(NC(=O)N3CC[C@H](F)C3)[nH]c12
InChIInChI=1S/C18H23FN4O3/c1-25-14-3-2-13(11-5-8-26-9-6-11)15-16(14)21-17(20-15)22-18(24)23-7-4-12(19)10-23/h2-3,11-12H,4-10H2,1H3,(H2,20,21,22,24)/t12-/m0/s1
InChIKeyMBJSZYOKJRVTSV-LBPRGKRZSA-N
MW362.41 g/mol
LogP3.04
Rot. Bonds3

About (3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide

(3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 142533388) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is (3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide
PubChem CID142533388
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Name(3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(C2CCOCC2)c2nc(NC(=O)N3CC[C@H](F)C3)[nH]c12
InChIInChI=1S/C18H23FN4O3/c1-25-14-3-2-13(11-5-8-26-9-6-11)15-16(14)21-17(20-15)22-18(24)23-7-4-12(19)10-23/h2-3,11-12H,4-10H2,1H3,(H2,20,21,22,24)/t12-/m0/s1
InChIKeyMBJSZYOKJRVTSV-LBPRGKRZSA-N
XLogP3.04
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide (CID 142533388) is (3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide is COc1ccc(C2CCOCC2)c2nc(NC(=O)N3CC[C@H](F)C3)[nH]c12.
What is the InChIKey of (3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is MBJSZYOKJRVTSV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-25-14-3-2-13(11-5-8-26-9-6-11)15-16(14)21-17(20-15)22-18(24)23-7-4-12(19)10-23/h2-3,11-12H,4-10H2,1H3,(H2,20,21,22,24)/t12-/m0/s1.
What are the key properties of (3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide?
(3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 362.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 142533388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).