(6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione

C30H27ClF3N7O3 — CID 126544240

IUPAC(6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione
SMILESO=C1NCCCCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)N2C(=O)CC[C@H]12
InChIInChI=1S/C30H27ClF3N7O3/c31-19-8-9-24(40-16-26(37-38-40)30(32,33)34)21(14-19)22-15-28(43)39(17-36-22)23-7-2-1-3-12-35-29(44)25-10-11-27(42)41(25)20-6-4-5-18(23)13-20/h4-6,8-9,13-17,23,25H,1-3,7,10-12H2,(H,35,44)/t23?,25-/m1/s1
InChIKeyCBQGSIVBIHCKRC-XSWBTSGESA-N
MW626.04 g/mol
LogP4.94
Rot. Bonds3

About (6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione

(6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione (PubChem CID 126544240) has the molecular formula C30H27ClF3N7O3 and a molecular weight of 626.04 g/mol. Its IUPAC name is (6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione.

Molecular Properties

Compound Name(6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione
PubChem CID126544240
Molecular FormulaC30H27ClF3N7O3
Molecular Weight626.04 g/mol
Exact Mass625.18
IUPAC Name(6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione
SMILESO=C1NCCCCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)N2C(=O)CC[C@H]12
InChIInChI=1S/C30H27ClF3N7O3/c31-19-8-9-24(40-16-26(37-38-40)30(32,33)34)21(14-19)22-15-28(43)39(17-36-22)23-7-2-1-3-12-35-29(44)25-10-11-27(42)41(25)20-6-4-5-18(23)13-20/h4-6,8-9,13-17,23,25H,1-3,7,10-12H2,(H,35,44)/t23?,25-/m1/s1
InChIKeyCBQGSIVBIHCKRC-XSWBTSGESA-N
XLogP4.94
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.04
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione?
The IUPAC name of (6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione (CID 126544240) is (6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione.
What is the SMILES notation for (6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione?
The canonical SMILES for (6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione is O=C1NCCCCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)N2C(=O)CC[C@H]12.
What is the InChIKey of (6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione?
The InChIKey is CBQGSIVBIHCKRC-XSWBTSGESA-N. The full InChI is InChI=1S/C30H27ClF3N7O3/c31-19-8-9-24(40-16-26(37-38-40)30(32,33)34)21(14-19)22-15-28(43)39(17-36-22)23-7-2-1-3-12-35-29(44)25-10-11-27(42)41(25)20-6-4-5-18(23)13-20/h4-6,8-9,13-17,23,25H,1-3,7,10-12H2,(H,35,44)/t23?,25-/m1/s1.
What are the key properties of (6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione?
(6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione has a molecular weight of 626.04 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione is sourced from PubChem (CID 126544240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).