(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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Related Compounds

3-amino-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 142533421
2,2,2-trifluoro-N-[8-methoxy-5-(oxan-4-yl)quinoxalin-2-yl]acetamide
CID 151258808
4-[4-methoxy-2-(morpholine-4-carbonylamino)-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
CID 22719552
4-(18F)fluoro-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162675230
N-[8-methoxy-5-(oxan-4-yl)quinoxalin-2-yl]-2H-triazole-4-carboxamide
CID 155281389
N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide
CID 11326842
N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
CID 11303889
N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-2-(oxan-4-yl)acetamide
CID 11257802
N-[8-methoxy-5-(oxan-4-yl)quinoxalin-2-yl]-2-(3-oxaspiro[5.5]undec-9-en-10-yl)acetamide
CID 170142220
3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea
CID 11327203
N-[7-methoxy-4-(oxan-4-yl)-5,6-dihydro-1H-benzimidazol-2-yl]-1,4-oxazocane-4-carboxamide
CID 154973417
4-hydroxy-N-[7-methoxy-4-(oxan-4-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-1-carboxamide
CID 142681404

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).