(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C29H23FN4O — CID 156685512

IUPAC(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C29H23FN4O/c1-17-22-12-13-25-27(29(22,2)16-24(31-3)26(17)35)33-28(34(25)19-8-4-7-18(30)15-19)21-9-5-11-23-20(21)10-6-14-32-23/h4-11,14-17,22H,12-13H2,1-2H3/t17-,22-,29-/m1/s1
InChIKeyCWPZAKHUITZRKY-UEGGZXHXSA-N
MW462.53 g/mol
LogP6.07
Rot. Bonds2

About (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 156685512) has the molecular formula C29H23FN4O and a molecular weight of 462.53 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID156685512
Molecular FormulaC29H23FN4O
Molecular Weight462.53 g/mol
Exact Mass462.19
IUPAC Name(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C29H23FN4O/c1-17-22-12-13-25-27(29(22,2)16-24(31-3)26(17)35)33-28(34(25)19-8-4-7-18(30)15-19)21-9-5-11-23-20(21)10-6-14-32-23/h4-11,14-17,22H,12-13H2,1-2H3/t17-,22-,29-/m1/s1
InChIKeyCWPZAKHUITZRKY-UEGGZXHXSA-N
XLogP6.07
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Cilansetron
CID 6918107
5-HT3 antagonist 3
CID 65939
Quinoline derivative 7
CID 89554814
(6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135131274
(5aR,6R,9aS)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
CID 135131546
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131593
2-Fluoro-4-[3-[1-(7-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzamide
CID 141370263
(6aR,7R,10aS)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502912
1-[4-[1-(4-Fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]phenyl]ethanone
CID 168270837
trans-4-(8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl)-N,N-dimethylcyclohexanecarboxamide
CID 53326809
1-(4-Phenylphenyl)-2-[2-(2-pyridyl)benzimidazol-1-yl]ethanone
CID 56950381
5-[(4-Fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 127028417

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 156685512) is (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is CWPZAKHUITZRKY-UEGGZXHXSA-N. The full InChI is InChI=1S/C29H23FN4O/c1-17-22-12-13-25-27(29(22,2)16-24(31-3)26(17)35)33-28(34(25)19-8-4-7-18(30)15-19)21-9-5-11-23-20(21)10-6-14-32-23/h4-11,14-17,22H,12-13H2,1-2H3/t17-,22-,29-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 462.53 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 156685512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).