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

C25H29ClFN5O3 — CID 168820585

IUPAC(11R)-7-chloro-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESC[C@H]1CN(C2CC2)CCN1c1nc(-c2c(O)cccc2F)c(Cl)c2c1C(=O)N1CCNC[C@@H]1CO2
InChIInChI=1S/C25H29ClFN5O3/c1-14-12-30(15-5-6-15)9-10-31(14)24-20-23(35-13-16-11-28-7-8-32(16)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-,16+/m0/s1
InChIKeySTRDDHUGETXQSJ-GOEBONIOSA-N
MW501.99 g/mol
LogP2.73
Rot. Bonds3

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

(11R)-7-chloro-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 168820585) has the molecular formula C25H29ClFN5O3 and a molecular weight of 501.99 g/mol. Its IUPAC name is (11R)-7-chloro-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-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-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID168820585
Molecular FormulaC25H29ClFN5O3
Molecular Weight501.99 g/mol
Exact Mass501.19
IUPAC Name(11R)-7-chloro-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESC[C@H]1CN(C2CC2)CCN1c1nc(-c2c(O)cccc2F)c(Cl)c2c1C(=O)N1CCNC[C@@H]1CO2
InChIInChI=1S/C25H29ClFN5O3/c1-14-12-30(15-5-6-15)9-10-31(14)24-20-23(35-13-16-11-28-7-8-32(16)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-,16+/m0/s1
InChIKeySTRDDHUGETXQSJ-GOEBONIOSA-N
XLogP2.73
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11R)-7-chloro-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-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-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-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-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 168820585) is (11R)-7-chloro-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-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-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-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-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is C[C@H]1CN(C2CC2)CCN1c1nc(-c2c(O)cccc2F)c(Cl)c2c1C(=O)N1CCNC[C@@H]1CO2.
What is the InChIKey of (11R)-7-chloro-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is STRDDHUGETXQSJ-GOEBONIOSA-N. The full InChI is InChI=1S/C25H29ClFN5O3/c1-14-12-30(15-5-6-15)9-10-31(14)24-20-23(35-13-16-11-28-7-8-32(16)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-,16+/m0/s1.
What are the key properties of (11R)-7-chloro-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
(11R)-7-chloro-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 501.99 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-7-chloro-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 168820585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).