6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one

C28H36Cl2FN9O — CID 141456635

IUPAC6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)c(F)c2=O)C2CC(CCN2)C2C(CNN2C)NC1
InChIInChI=1S/C28H36Cl2FN9O/c1-16-4-3-5-23(20-10-17(8-9-32-20)27-21(33-12-16)13-35-38(27)2)39-15-34-26(25(31)28(39)41)19-11-18(29)6-7-22(19)40-14-24(30)36-37-40/h6-7,11,14-17,20-21,23,27,32-33,35H,3-5,8-10,12-13H2,1-2H3/t16-,17?,20?,21?,23+,27?/m1/s1
InChIKeyJSDDMTIWRLJFTR-DQSWHTIJSA-N
MW604.56 g/mol
LogP3.44
Rot. Bonds3

About 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one

6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one (PubChem CID 141456635) has the molecular formula C28H36Cl2FN9O and a molecular weight of 604.56 g/mol. Its IUPAC name is 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one
PubChem CID141456635
Molecular FormulaC28H36Cl2FN9O
Molecular Weight604.56 g/mol
Exact Mass603.24
IUPAC Name6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)c(F)c2=O)C2CC(CCN2)C2C(CNN2C)NC1
InChIInChI=1S/C28H36Cl2FN9O/c1-16-4-3-5-23(20-10-17(8-9-32-20)27-21(33-12-16)13-35-38(27)2)39-15-34-26(25(31)28(39)41)19-11-18(29)6-7-22(19)40-14-24(30)36-37-40/h6-7,11,14-17,20-21,23,27,32-33,35H,3-5,8-10,12-13H2,1-2H3/t16-,17?,20?,21?,23+,27?/m1/s1
InChIKeyJSDDMTIWRLJFTR-DQSWHTIJSA-N
XLogP3.44
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.56
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one?
The IUPAC name of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one (CID 141456635) is 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one?
The canonical SMILES for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)c(F)c2=O)C2CC(CCN2)C2C(CNN2C)NC1.
What is the InChIKey of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one?
The InChIKey is JSDDMTIWRLJFTR-DQSWHTIJSA-N. The full InChI is InChI=1S/C28H36Cl2FN9O/c1-16-4-3-5-23(20-10-17(8-9-32-20)27-21(33-12-16)13-35-38(27)2)39-15-34-26(25(31)28(39)41)19-11-18(29)6-7-22(19)40-14-24(30)36-37-40/h6-7,11,14-17,20-21,23,27,32-33,35H,3-5,8-10,12-13H2,1-2H3/t16-,17?,20?,21?,23+,27?/m1/s1.
What are the key properties of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one?
6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one has a molecular weight of 604.56 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one is sourced from PubChem (CID 141456635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).