13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C31H29Cl2FN8O2 — CID 167170010

IUPAC13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC1CCCC(N2C=C(F)C(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2O)c2cc(ccn2)-c2c(cnn2C2CC2)NC1=O
InChIInChI=1S/C31H29Cl2FN8O2/c1-17-3-2-4-27(24-11-18(9-10-35-24)30-25(37-31(17)44)14-36-42(30)20-6-7-20)40-15-23(34)21(13-29(40)43)22-12-19(32)5-8-26(22)41-16-28(33)38-39-41/h5,8-17,20,27,29,43H,2-4,6-7H2,1H3,(H,37,44)
InChIKeyXOFTVTJPOSTUJS-UHFFFAOYSA-N
MW635.53 g/mol
LogP6.50
Rot. Bonds4

About 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 167170010) has the molecular formula C31H29Cl2FN8O2 and a molecular weight of 635.53 g/mol. Its IUPAC name is 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID167170010
Molecular FormulaC31H29Cl2FN8O2
Molecular Weight635.53 g/mol
Exact Mass634.18
IUPAC Name13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC1CCCC(N2C=C(F)C(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2O)c2cc(ccn2)-c2c(cnn2C2CC2)NC1=O
InChIInChI=1S/C31H29Cl2FN8O2/c1-17-3-2-4-27(24-11-18(9-10-35-24)30-25(37-31(17)44)14-36-42(30)20-6-7-20)40-15-23(34)21(13-29(40)43)22-12-19(32)5-8-26(22)41-16-28(33)38-39-41/h5,8-17,20,27,29,43H,2-4,6-7H2,1H3,(H,37,44)
InChIKeyXOFTVTJPOSTUJS-UHFFFAOYSA-N
XLogP6.50
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.53
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-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 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-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 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 167170010) is 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-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 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-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 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC1CCCC(N2C=C(F)C(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2O)c2cc(ccn2)-c2c(cnn2C2CC2)NC1=O.
What is the InChIKey of 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is XOFTVTJPOSTUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2FN8O2/c1-17-3-2-4-27(24-11-18(9-10-35-24)30-25(37-31(17)44)14-36-42(30)20-6-7-20)40-15-23(34)21(13-29(40)43)22-12-19(32)5-8-26(22)41-16-28(33)38-39-41/h5,8-17,20,27,29,43H,2-4,6-7H2,1H3,(H,37,44).
What are the key properties of 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-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 635.53 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-hydroxy-2H-pyridin-1-yl]-3-cyclopropyl-9-methyl-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 167170010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).