[4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane

C34H37FN4 — CID 142378310

IUPAC[4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane
SMILESCCC(C)C.[H]/N=C/C1=C(C)CC2CCc3c(-c4ccccc4F)nc(-c4ccnc5ccccc45)nc3C2C1
InChIInChI=1S/C29H25FN4.C5H12/c1-17-14-18-10-11-23-27(22-7-2-4-8-25(22)30)33-29(34-28(23)24(18)15-19(17)16-31)21-12-13-32-26-9-5-3-6-20(21)26;1-4-5(2)3/h2-9,12-13,16,18,24,31H,10-11,14-15H2,1H3;5H,4H2,1-3H3/b31-16+;
InChIKeyUIRKUGVMDBGIRY-IILCOTAFSA-N
MW520.70 g/mol
LogP8.96
Rot. Bonds4

About [4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane

[4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane (PubChem CID 142378310) has the molecular formula C34H37FN4 and a molecular weight of 520.70 g/mol. Its IUPAC name is [4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane.

Molecular Properties

Compound Name[4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane
PubChem CID142378310
Molecular FormulaC34H37FN4
Molecular Weight520.70 g/mol
Exact Mass520.30
IUPAC Name[4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane
SMILESCCC(C)C.[H]/N=C/C1=C(C)CC2CCc3c(-c4ccccc4F)nc(-c4ccnc5ccccc45)nc3C2C1
InChIInChI=1S/C29H25FN4.C5H12/c1-17-14-18-10-11-23-27(22-7-2-4-8-25(22)30)33-29(34-28(23)24(18)15-19(17)16-31)21-12-13-32-26-9-5-3-6-20(21)26;1-4-5(2)3/h2-9,12-13,16,18,24,31H,10-11,14-15H2,1H3;5H,4H2,1-3H3/b31-16+;
InChIKeyUIRKUGVMDBGIRY-IILCOTAFSA-N
XLogP8.96
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane with MolForge

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Launch Full Analysis

Related Compounds

(6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 153485662
(1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile
CID 135132149
2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one
CID 142378274
(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 153485508
8-hydroxy-7-methyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378281
(6aR,10aR)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol
CID 153485434
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 157314787
4-(4,6-dichloro-5-fluoropyrimidin-2-yl)quinoline
CID 80550830
2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 142378320
4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 153379870
(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 135131271
N-ethyl-5,6-dimethyl-2-quinolin-4-ylpyrimidin-4-amine
CID 63867940

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane?
The IUPAC name of [4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane (CID 142378310) is [4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane.
What is the SMILES notation for [4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane?
The canonical SMILES for [4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane is CCC(C)C.[H]/N=C/C1=C(C)CC2CCc3c(-c4ccccc4F)nc(-c4ccnc5ccccc45)nc3C2C1.
What is the InChIKey of [4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane?
The InChIKey is UIRKUGVMDBGIRY-IILCOTAFSA-N. The full InChI is InChI=1S/C29H25FN4.C5H12/c1-17-14-18-10-11-23-27(22-7-2-4-8-25(22)30)33-29(34-28(23)24(18)15-19(17)16-31)21-12-13-32-26-9-5-3-6-20(21)26;1-4-5(2)3/h2-9,12-13,16,18,24,31H,10-11,14-15H2,1H3;5H,4H2,1-3H3/b31-16+;.
What are the key properties of [4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane?
[4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane has a molecular weight of 520.70 g/mol, XLogP of 8.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)-8-methyl-2-quinolin-4-yl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazolin-9-yl]methanimine;2-methylbutane is sourced from PubChem (CID 142378310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).