(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C25H29ClFN5O4 — CID 168820813

IUPAC(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCC1CN(C2COC2)CCN1c1nc(-c2c(O)cccc2F)c(Cl)c2c1C(=O)N1CCNC[C@@H]1CO2
InChIInChI=1S/C25H29ClFN5O4/c1-14-10-30(16-11-35-12-16)7-8-31(14)24-20-23(36-13-15-9-28-5-6-32(15)25(20)34)21(26)22(29-24)19-17(27)3-2-4-18(19)33/h2-4,14-16,28,33H,5-13H2,1H3/t14?,15-/m1/s1
InChIKeyGERNTKKLCWKJMG-YSSOQSIOSA-N
MW517.99 g/mol
LogP1.96
Rot. Bonds3

About (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 168820813) has the molecular formula C25H29ClFN5O4 and a molecular weight of 517.99 g/mol. Its IUPAC name is (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

Compound Name(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID168820813
Molecular FormulaC25H29ClFN5O4
Molecular Weight517.99 g/mol
Exact Mass517.19
IUPAC Name(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCC1CN(C2COC2)CCN1c1nc(-c2c(O)cccc2F)c(Cl)c2c1C(=O)N1CCNC[C@@H]1CO2
InChIInChI=1S/C25H29ClFN5O4/c1-14-10-30(16-11-35-12-16)7-8-31(14)24-20-23(36-13-15-9-28-5-6-32(15)25(20)34)21(26)22(29-24)19-17(27)3-2-4-18(19)33/h2-4,14-16,28,33H,5-13H2,1H3/t14?,15-/m1/s1
InChIKeyGERNTKKLCWKJMG-YSSOQSIOSA-N
XLogP1.96
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.99
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The IUPAC name of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 168820813) is (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.
What is the SMILES notation for (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The canonical SMILES for (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is CC1CN(C2COC2)CCN1c1nc(-c2c(O)cccc2F)c(Cl)c2c1C(=O)N1CCNC[C@@H]1CO2.
What is the InChIKey of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is GERNTKKLCWKJMG-YSSOQSIOSA-N. The full InChI is InChI=1S/C25H29ClFN5O4/c1-14-10-30(16-11-35-12-16)7-8-31(14)24-20-23(36-13-15-9-28-5-6-32(15)25(20)34)21(26)22(29-24)19-17(27)3-2-4-18(19)33/h2-4,14-16,28,33H,5-13H2,1H3/t14?,15-/m1/s1.
What are the key properties of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 517.99 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 168820813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).