2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile

C40H35FN4O — CID 174510031

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile
SMILESCC1(C)CC=CC2=C1CC(=O)c1c2ccc2cc(N3CCN(c4ccc(F)cc4)CC3)ccc12.N#Cc1cnc2ccccc2c1
InChIInChI=1S/C30H29FN2O.C10H6N2/c1-30(2)13-3-4-25-26-11-5-20-18-23(10-12-24(20)29(26)28(34)19-27(25)30)33-16-14-32(15-17-33)22-8-6-21(31)7-9-22;11-6-8-5-9-3-1-2-4-10(9)12-7-8/h3-12,18H,13-17,19H2,1-2H3;1-5,7H
InChIKeyUHMLDKZHHRHSIG-UHFFFAOYSA-N
MW606.75 g/mol
LogP8.74
Rot. Bonds2

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile

2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile (PubChem CID 174510031) has the molecular formula C40H35FN4O and a molecular weight of 606.75 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile
PubChem CID174510031
Molecular FormulaC40H35FN4O
Molecular Weight606.75 g/mol
Exact Mass606.28
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile
SMILESCC1(C)CC=CC2=C1CC(=O)c1c2ccc2cc(N3CCN(c4ccc(F)cc4)CC3)ccc12.N#Cc1cnc2ccccc2c1
InChIInChI=1S/C30H29FN2O.C10H6N2/c1-30(2)13-3-4-25-26-11-5-20-18-23(10-12-24(20)29(26)28(34)19-27(25)30)33-16-14-32(15-17-33)22-8-6-21(31)7-9-22;11-6-8-5-9-3-1-2-4-10(9)12-7-8/h3-12,18H,13-17,19H2,1-2H3;1-5,7H
InChIKeyUHMLDKZHHRHSIG-UHFFFAOYSA-N
XLogP8.74
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile (CID 174510031) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile is CC1(C)CC=CC2=C1CC(=O)c1c2ccc2cc(N3CCN(c4ccc(F)cc4)CC3)ccc12.N#Cc1cnc2ccccc2c1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile?
The InChIKey is UHMLDKZHHRHSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O.C10H6N2/c1-30(2)13-3-4-25-26-11-5-20-18-23(10-12-24(20)29(26)28(34)19-27(25)30)33-16-14-32(15-17-33)22-8-6-21(31)7-9-22;11-6-8-5-9-3-1-2-4-10(9)12-7-8/h3-12,18H,13-17,19H2,1-2H3;1-5,7H.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile?
2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile has a molecular weight of 606.75 g/mol, XLogP of 8.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-7,7-dimethyl-6,8-dihydrochrysen-5-one;quinoline-3-carbonitrile is sourced from PubChem (CID 174510031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).