(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one

C21H17ClF2N4O2 — CID 138678771

IUPAC(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
SMILESCN1C(=O)[C@H]2CNCCN2c2c1cnc1c(F)c(-c3c(O)cccc3F)c(Cl)cc21
InChIInChI=1S/C21H17ClF2N4O2/c1-27-13-9-26-19-10(20(13)28-6-5-25-8-14(28)21(27)30)7-11(22)16(18(19)24)17-12(23)3-2-4-15(17)29/h2-4,7,9,14,25,29H,5-6,8H2,1H3/t14-/m1/s1
InChIKeyUHAWRIFFCJBFKG-CQSZACIVSA-N
MW430.84 g/mol
LogP3.29
Rot. Bonds1

About (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one

(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one (PubChem CID 138678771) has the molecular formula C21H17ClF2N4O2 and a molecular weight of 430.84 g/mol. Its IUPAC name is (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one.

Molecular Properties

Compound Name(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
PubChem CID138678771
Molecular FormulaC21H17ClF2N4O2
Molecular Weight430.84 g/mol
Exact Mass430.10
IUPAC Name(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
SMILESCN1C(=O)[C@H]2CNCCN2c2c1cnc1c(F)c(-c3c(O)cccc3F)c(Cl)cc21
InChIInChI=1S/C21H17ClF2N4O2/c1-27-13-9-26-19-10(20(13)28-6-5-25-8-14(28)21(27)30)7-11(22)16(18(19)24)17-12(23)3-2-4-15(17)29/h2-4,7,9,14,25,29H,5-6,8H2,1H3/t14-/m1/s1
InChIKeyUHAWRIFFCJBFKG-CQSZACIVSA-N
XLogP3.29
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one with MolForge

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Related Compounds

(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
CID 138678913
(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-(2-methylprop-2-enoyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
CID 166148648
(7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid
CID 138678790
2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol
CID 138678833
(7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one;2,2,2-trifluoroacetic acid
CID 175772154
2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol
CID 162732864
tert-butyl (4R,7R)-16-chloro-14-fluoro-15-[2-fluoro-6-(7-oxoheptoxy)phenyl]-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 166564759
2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol
CID 145378206
1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one
CID 149070744
tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate
CID 138721050
2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol
CID 137082267
2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol
CID 138607658

Frequently Asked Questions

What is the IUPAC name of (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The IUPAC name of (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one (CID 138678771) is (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one.
What is the SMILES notation for (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The canonical SMILES for (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one is CN1C(=O)[C@H]2CNCCN2c2c1cnc1c(F)c(-c3c(O)cccc3F)c(Cl)cc21.
What is the InChIKey of (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The InChIKey is UHAWRIFFCJBFKG-CQSZACIVSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2/c1-27-13-9-26-19-10(20(13)28-6-5-25-8-14(28)21(27)30)7-11(22)16(18(19)24)17-12(23)3-2-4-15(17)29/h2-4,7,9,14,25,29H,5-6,8H2,1H3/t14-/m1/s1.
What are the key properties of (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one has a molecular weight of 430.84 g/mol, XLogP of 3.29, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one is sourced from PubChem (CID 138678771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).