N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide

C19H23FN4O2 — CID 97379091

IUPACN-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)N[C@@H]1CN(Cc2ccc(F)cc2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C19H23FN4O2/c1-23-9-8-21-18(23)19(25)22-15-12-24(16-3-2-10-26-17(15)16)11-13-4-6-14(20)7-5-13/h4-9,15-17H,2-3,10-12H2,1H3,(H,22,25)/t15-,16-,17-/m1/s1
InChIKeyIHBIQLDCNCXMSQ-BRWVUGGUSA-N
MW358.42 g/mol
LogP1.72
Rot. Bonds4

About N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide

N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 97379091) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID97379091
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC NameN-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)N[C@@H]1CN(Cc2ccc(F)cc2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C19H23FN4O2/c1-23-9-8-21-18(23)19(25)22-15-12-24(16-3-2-10-26-17(15)16)11-13-4-6-14(20)7-5-13/h4-9,15-17H,2-3,10-12H2,1H3,(H,22,25)/t15-,16-,17-/m1/s1
InChIKeyIHBIQLDCNCXMSQ-BRWVUGGUSA-N
XLogP1.72
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide with MolForge

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Related Compounds

(11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide
CID 155515463
(10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide
CID 155548940
(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775142
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-imidazol-1-ylbutanamide
CID 4876358
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775061
(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775141
N-[(1-benzylimidazol-2-yl)methyl]-3-ethylmorpholine-4-carboxamide
CID 71867713
(4aR,7aR)-6-[(1-methylimidazol-2-yl)methyl]-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508908
(4aR,7aS)-4-benzyl-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774993
(4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775348
N-{(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]tetrahydro-1H-pyrrol-3-yl}-1-methyl-1H-imidazole-2-carboxamide
CID 91922838
1-Benzyl-2-(methoxymethyl)-N-[2-(2-methyl-1H-imidazol-1-YL)ethyl]piperidine-3-carboxamide
CID 124049190

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 97379091) is N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide is Cn1ccnc1C(=O)N[C@@H]1CN(Cc2ccc(F)cc2)[C@@H]2CCCO[C@@H]21.
What is the InChIKey of N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is IHBIQLDCNCXMSQ-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-23-9-8-21-18(23)19(25)22-15-12-24(16-3-2-10-26-17(15)16)11-13-4-6-14(20)7-5-13/h4-9,15-17H,2-3,10-12H2,1H3,(H,22,25)/t15-,16-,17-/m1/s1.
What are the key properties of N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 97379091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).