N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide

C28H30FN5O2 — CID 67150615

IUPACN-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ncc[nH]3)Nc3ccccc3[C@@H]21)c1ccccc1F
InChIInChI=1S/C28H30FN5O2/c29-21-10-4-1-7-17(21)27(35)33-23-12-6-3-9-19(23)28(36)34-16-13-20-24(26-30-14-15-31-26)32-22-11-5-2-8-18(22)25(20)34/h1-2,4-5,7-8,10-11,14-15,19-20,23-25,32H,3,6,9,12-13,16H2,(H,30,31)(H,33,35)/t19-,20-,23+,24+,25-/m0/s1
InChIKeyXIZGLPDJHFSSED-FZSWRXECSA-N
MW487.58 g/mol
LogP4.59
Rot. Bonds4

About N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide

N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide (PubChem CID 67150615) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide
PubChem CID67150615
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC NameN-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ncc[nH]3)Nc3ccccc3[C@@H]21)c1ccccc1F
InChIInChI=1S/C28H30FN5O2/c29-21-10-4-1-7-17(21)27(35)33-23-12-6-3-9-19(23)28(36)34-16-13-20-24(26-30-14-15-31-26)32-22-11-5-2-8-18(22)25(20)34/h1-2,4-5,7-8,10-11,14-15,19-20,23-25,32H,3,6,9,12-13,16H2,(H,30,31)(H,33,35)/t19-,20-,23+,24+,25-/m0/s1
InChIKeyXIZGLPDJHFSSED-FZSWRXECSA-N
XLogP4.59
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide?
The IUPAC name of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide (CID 67150615) is N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide?
The canonical SMILES for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide is O=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ncc[nH]3)Nc3ccccc3[C@@H]21)c1ccccc1F.
What is the InChIKey of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide?
The InChIKey is XIZGLPDJHFSSED-FZSWRXECSA-N. The full InChI is InChI=1S/C28H30FN5O2/c29-21-10-4-1-7-17(21)27(35)33-23-12-6-3-9-19(23)28(36)34-16-13-20-24(26-30-14-15-31-26)32-22-11-5-2-8-18(22)25(20)34/h1-2,4-5,7-8,10-11,14-15,19-20,23-25,32H,3,6,9,12-13,16H2,(H,30,31)(H,33,35)/t19-,20-,23+,24+,25-/m0/s1.
What are the key properties of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide?
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide has a molecular weight of 487.58 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-fluorobenzamide is sourced from PubChem (CID 67150615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).