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

C24H27ClFN5O4 — CID 168820381

IUPAC(11R)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCC(=O)N1CCN(c2nc(-c3c(O)cccc3F)c(Cl)c3c2C(=O)N2CCNC[C@@H]2CO3)[C@@H](C)C1
InChIInChI=1S/C24H27ClFN5O4/c1-13-11-29(14(2)32)8-9-30(13)23-19-22(35-12-15-10-27-6-7-31(15)24(19)34)20(25)21(28-23)18-16(26)4-3-5-17(18)33/h3-5,13,15,27,33H,6-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyNBHZKPDAXXNKMQ-DZGCQCFKSA-N
MW503.96 g/mol
LogP2.11
Rot. Bonds2

About (11R)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-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)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-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 168820381) has the molecular formula C24H27ClFN5O4 and a molecular weight of 503.96 g/mol. Its IUPAC name is (11R)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-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)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-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 CID168820381
Molecular FormulaC24H27ClFN5O4
Molecular Weight503.96 g/mol
Exact Mass503.17
IUPAC Name(11R)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCC(=O)N1CCN(c2nc(-c3c(O)cccc3F)c(Cl)c3c2C(=O)N2CCNC[C@@H]2CO3)[C@@H](C)C1
InChIInChI=1S/C24H27ClFN5O4/c1-13-11-29(14(2)32)8-9-30(13)23-19-22(35-12-15-10-27-6-7-31(15)24(19)34)20(25)21(28-23)18-16(26)4-3-5-17(18)33/h3-5,13,15,27,33H,6-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyNBHZKPDAXXNKMQ-DZGCQCFKSA-N
XLogP2.11
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11R)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-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)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-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)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-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 168820381) is (11R)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-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)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-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)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-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 CC(=O)N1CCN(c2nc(-c3c(O)cccc3F)c(Cl)c3c2C(=O)N2CCNC[C@@H]2CO3)[C@@H](C)C1.
What is the InChIKey of (11R)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-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 NBHZKPDAXXNKMQ-DZGCQCFKSA-N. The full InChI is InChI=1S/C24H27ClFN5O4/c1-13-11-29(14(2)32)8-9-30(13)23-19-22(35-12-15-10-27-6-7-31(15)24(19)34)20(25)21(28-23)18-16(26)4-3-5-17(18)33/h3-5,13,15,27,33H,6-12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (11R)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-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)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-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 503.96 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-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 168820381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).