(12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one

C30H29ClF4N6O3 — CID 162554341

IUPAC(12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
SMILESO=C(C[C@@H]1CCc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(n2ccn(-c3ccccc3F)c2=O)CC1
InChIInChI=1S/C30H29ClF4N6O3/c31-23-13-18-5-6-19(28(43)39(17-30(33,34)35)16-22(18)21-15-36-37-27(21)23)14-26(42)38-9-7-20(8-10-38)40-11-12-41(29(40)44)25-4-2-1-3-24(25)32/h1-4,11-13,15,19-20H,5-10,14,16-17H2,(H,36,37)/t19-/m0/s1
InChIKeyFVZLSTBAJNEDNJ-IBGZPJMESA-N
MW633.05 g/mol
LogP5.01
Rot. Bonds5

About (12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one

(12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one (PubChem CID 162554341) has the molecular formula C30H29ClF4N6O3 and a molecular weight of 633.05 g/mol. Its IUPAC name is (12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one.

Molecular Properties

Compound Name(12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
PubChem CID162554341
Molecular FormulaC30H29ClF4N6O3
Molecular Weight633.05 g/mol
Exact Mass632.19
IUPAC Name(12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
SMILESO=C(C[C@@H]1CCc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(n2ccn(-c3ccccc3F)c2=O)CC1
InChIInChI=1S/C30H29ClF4N6O3/c31-23-13-18-5-6-19(28(43)39(17-30(33,34)35)16-22(18)21-15-36-37-27(21)23)14-26(42)38-9-7-20(8-10-38)40-11-12-41(29(40)44)25-4-2-1-3-24(25)32/h1-4,11-13,15,19-20H,5-10,14,16-17H2,(H,36,37)/t19-/m0/s1
InChIKeyFVZLSTBAJNEDNJ-IBGZPJMESA-N
XLogP5.01
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.05
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one?
The IUPAC name of (12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one (CID 162554341) is (12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one.
What is the SMILES notation for (12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one?
The canonical SMILES for (12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one is O=C(C[C@@H]1CCc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(n2ccn(-c3ccccc3F)c2=O)CC1.
What is the InChIKey of (12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one?
The InChIKey is FVZLSTBAJNEDNJ-IBGZPJMESA-N. The full InChI is InChI=1S/C30H29ClF4N6O3/c31-23-13-18-5-6-19(28(43)39(17-30(33,34)35)16-22(18)21-15-36-37-27(21)23)14-26(42)38-9-7-20(8-10-38)40-11-12-41(29(40)44)25-4-2-1-3-24(25)32/h1-4,11-13,15,19-20H,5-10,14,16-17H2,(H,36,37)/t19-/m0/s1.
What are the key properties of (12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one?
(12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one has a molecular weight of 633.05 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one is sourced from PubChem (CID 162554341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).