(9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C34H32F2N6O3 — CID 147684035

IUPAC(9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCc1ccc(-c2ccc(OC(F)F)cc2)c(-c2cc(=O)n([C@H]3CCC[C@@H](C)C(=O)Nc4cnn(C)c4-c4ccnc3c4)cn2)c1
InChIInChI=1S/C34H32F2N6O3/c1-20-7-12-25(22-8-10-24(11-9-22)45-34(35)36)26(15-20)27-17-31(43)42(19-38-27)30-6-4-5-21(2)33(44)40-29-18-39-41(3)32(29)23-13-14-37-28(30)16-23/h7-19,21,30,34H,4-6H2,1-3H3,(H,40,44)/t21-,30+/m1/s1
InChIKeyGPRFYDDSEKTICV-DFXYEROKSA-N
MW610.67 g/mol
LogP6.63
Rot. Bonds5

About (9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 147684035) has the molecular formula C34H32F2N6O3 and a molecular weight of 610.67 g/mol. Its IUPAC name is (9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID147684035
Molecular FormulaC34H32F2N6O3
Molecular Weight610.67 g/mol
Exact Mass610.25
IUPAC Name(9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCc1ccc(-c2ccc(OC(F)F)cc2)c(-c2cc(=O)n([C@H]3CCC[C@@H](C)C(=O)Nc4cnn(C)c4-c4ccnc3c4)cn2)c1
InChIInChI=1S/C34H32F2N6O3/c1-20-7-12-25(22-8-10-24(11-9-22)45-34(35)36)26(15-20)27-17-31(43)42(19-38-27)30-6-4-5-21(2)33(44)40-29-18-39-41(3)32(29)23-13-14-37-28(30)16-23/h7-19,21,30,34H,4-6H2,1-3H3,(H,40,44)/t21-,30+/m1/s1
InChIKeyGPRFYDDSEKTICV-DFXYEROKSA-N
XLogP6.63
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.67
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 147684035) is (9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is Cc1ccc(-c2ccc(OC(F)F)cc2)c(-c2cc(=O)n([C@H]3CCC[C@@H](C)C(=O)Nc4cnn(C)c4-c4ccnc3c4)cn2)c1.
What is the InChIKey of (9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is GPRFYDDSEKTICV-DFXYEROKSA-N. The full InChI is InChI=1S/C34H32F2N6O3/c1-20-7-12-25(22-8-10-24(11-9-22)45-34(35)36)26(15-20)27-17-31(43)42(19-38-27)30-6-4-5-21(2)33(44)40-29-18-39-41(3)32(29)23-13-14-37-28(30)16-23/h7-19,21,30,34H,4-6H2,1-3H3,(H,40,44)/t21-,30+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 610.67 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 147684035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).