N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide

C17H21FN4O4 — CID 91784528

IUPACN-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide
SMILESNC(=O)CO[C@H]1CCOC[C@H]1NC(=O)CCc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C17H21FN4O4/c18-10-1-2-11-12(7-10)21-16(20-11)3-4-17(24)22-13-8-25-6-5-14(13)26-9-15(19)23/h1-2,7,13-14H,3-6,8-9H2,(H2,19,23)(H,20,21)(H,22,24)/t13-,14+/m1/s1
InChIKeyCVRYCSIHTTYZRT-KGLIPLIRSA-N
MW364.38 g/mol
LogP0.41
Rot. Bonds7

About N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide

N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide (PubChem CID 91784528) has the molecular formula C17H21FN4O4 and a molecular weight of 364.38 g/mol. Its IUPAC name is N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide
PubChem CID91784528
Molecular FormulaC17H21FN4O4
Molecular Weight364.38 g/mol
Exact Mass364.15
IUPAC NameN-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide
SMILESNC(=O)CO[C@H]1CCOC[C@H]1NC(=O)CCc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C17H21FN4O4/c18-10-1-2-11-12(7-10)21-16(20-11)3-4-17(24)22-13-8-25-6-5-14(13)26-9-15(19)23/h1-2,7,13-14H,3-6,8-9H2,(H2,19,23)(H,20,21)(H,22,24)/t13-,14+/m1/s1
InChIKeyCVRYCSIHTTYZRT-KGLIPLIRSA-N
XLogP0.41
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-fluorobenzamide
CID 91767703
N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(2-methoxyphenyl)propanamide
CID 91765241
(3R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]oxolane-3-carboxamide
CID 125179191
3-(6-fluoro-1H-benzimidazol-2-yl)-N-(2-oxoazepan-3-yl)propanamide
CID 74230128
N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-2-(3,4-dimethylphenyl)acetamide
CID 91775491
N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-2-(benzotriazol-2-yl)acetamide
CID 90653846
N-[(3R,4R)-4-hydroxyoxan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide
CID 91792802
2-[2-[[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]amino]-2-oxoethoxy]acetamide
CID 91796753
3-(6-fluoro-1H-benzimidazol-2-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 74240102
3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]propanamide
CID 91786082
2-[(3S,4R)-3-[2-(2-fluorophenyl)ethylcarbamoylamino]oxan-4-yl]oxyacetamide
CID 133265962
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-2-[[(2R)-oxolan-2-yl]methoxy]acetamide
CID 125175720

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide?
The IUPAC name of N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide (CID 91784528) is N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide.
What is the SMILES notation for N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide?
The canonical SMILES for N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide is NC(=O)CO[C@H]1CCOC[C@H]1NC(=O)CCc1nc2ccc(F)cc2[nH]1.
What is the InChIKey of N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide?
The InChIKey is CVRYCSIHTTYZRT-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H21FN4O4/c18-10-1-2-11-12(7-10)21-16(20-11)3-4-17(24)22-13-8-25-6-5-14(13)26-9-15(19)23/h1-2,7,13-14H,3-6,8-9H2,(H2,19,23)(H,20,21)(H,22,24)/t13-,14+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide?
N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide has a molecular weight of 364.38 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propanamide is sourced from PubChem (CID 91784528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).