(10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone

C24H27ClFN5O2 — CID 86344355

IUPAC(10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone
SMILESCCCN1CCC(Oc2cc(F)ccc2C(=O)N2Cc3nn4cc(Cl)c(C)nc4c3C2)CC1
InChIInChI=1S/C24H27ClFN5O2/c1-3-8-29-9-6-17(7-10-29)33-22-11-16(26)4-5-18(22)24(32)30-12-19-21(14-30)28-31-13-20(25)15(2)27-23(19)31/h4-5,11,13,17H,3,6-10,12,14H2,1-2H3
InChIKeyYXKXBOAPCYUFAL-UHFFFAOYSA-N
MW471.96 g/mol
LogP4.24
Rot. Bonds5

About (10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone

(10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone (PubChem CID 86344355) has the molecular formula C24H27ClFN5O2 and a molecular weight of 471.96 g/mol. Its IUPAC name is (10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone.

Molecular Properties

Compound Name(10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone
PubChem CID86344355
Molecular FormulaC24H27ClFN5O2
Molecular Weight471.96 g/mol
Exact Mass471.18
IUPAC Name(10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone
SMILESCCCN1CCC(Oc2cc(F)ccc2C(=O)N2Cc3nn4cc(Cl)c(C)nc4c3C2)CC1
InChIInChI=1S/C24H27ClFN5O2/c1-3-8-29-9-6-17(7-10-29)33-22-11-16(26)4-5-18(22)24(32)30-12-19-21(14-30)28-31-13-20(25)15(2)27-23(19)31/h4-5,11,13,17H,3,6-10,12,14H2,1-2H3
InChIKeyYXKXBOAPCYUFAL-UHFFFAOYSA-N
XLogP4.24
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone?
The IUPAC name of (10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone (CID 86344355) is (10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone.
What is the SMILES notation for (10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone?
The canonical SMILES for (10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone is CCCN1CCC(Oc2cc(F)ccc2C(=O)N2Cc3nn4cc(Cl)c(C)nc4c3C2)CC1.
What is the InChIKey of (10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone?
The InChIKey is YXKXBOAPCYUFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O2/c1-3-8-29-9-6-17(7-10-29)33-22-11-16(26)4-5-18(22)24(32)30-12-19-21(14-30)28-31-13-20(25)15(2)27-23(19)31/h4-5,11,13,17H,3,6-10,12,14H2,1-2H3.
What are the key properties of (10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone?
(10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone has a molecular weight of 471.96 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10-chloro-11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-[4-fluoro-2-(1-propylpiperidin-4-yl)oxyphenyl]methanone is sourced from PubChem (CID 86344355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).