4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile

C28H28FN7O2 — CID 167122684

IUPAC4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile
SMILESCOc1c(F)cccc1-c1nc2c(cc1C#N)C(N1CCNC[C@@H]1C)=NC1OC(C)c3nccc(C)c3N21
InChIInChI=1S/C28H28FN7O2/c1-15-8-9-32-22-17(3)38-28-34-26(35-11-10-31-14-16(35)2)20-12-18(13-30)23(33-27(20)36(28)24(15)22)19-6-5-7-21(29)25(19)37-4/h5-9,12,16-17,28,31H,10-11,14H2,1-4H3/t16-,17?,28?/m0/s1
InChIKeyWZGQFAZBSUWTKD-NBVSTDBRSA-N
MW513.58 g/mol
LogP4.04
Rot. Bonds2

About 4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile

4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile (PubChem CID 167122684) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile
PubChem CID167122684
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile
SMILESCOc1c(F)cccc1-c1nc2c(cc1C#N)C(N1CCNC[C@@H]1C)=NC1OC(C)c3nccc(C)c3N21
InChIInChI=1S/C28H28FN7O2/c1-15-8-9-32-22-17(3)38-28-34-26(35-11-10-31-14-16(35)2)20-12-18(13-30)23(33-27(20)36(28)24(15)22)19-6-5-7-21(29)25(19)37-4/h5-9,12,16-17,28,31H,10-11,14H2,1-4H3/t16-,17?,28?/m0/s1
InChIKeyWZGQFAZBSUWTKD-NBVSTDBRSA-N
XLogP4.04
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile with MolForge

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Related Compounds

6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine
CID 175832754
1-(2,4-dimethyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167088579
2-[(2R)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 94546211
6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155774839
5-methoxy-1-(2-methylpiperazin-1-yl)isoquinoline
CID 106542347
7-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 142482403
6-fluoro-7-[2-fluoro-6-(hydroxymethyl)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155774954
methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate
CID 175307134
[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol
CID 146235642
4-methoxy-2-(2-methylpiperazin-1-yl)pyrimidine
CID 62672840
1-(3-methoxy-2-pyridinyl)-2-methylpiperazine;hydrochloride
CID 162079828
2-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenol
CID 171725275

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile?
The IUPAC name of 4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile (CID 167122684) is 4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile.
What is the SMILES notation for 4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile?
The canonical SMILES for 4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile is COc1c(F)cccc1-c1nc2c(cc1C#N)C(N1CCNC[C@@H]1C)=NC1OC(C)c3nccc(C)c3N21.
What is the InChIKey of 4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile?
The InChIKey is WZGQFAZBSUWTKD-NBVSTDBRSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-15-8-9-32-22-17(3)38-28-34-26(35-11-10-31-14-16(35)2)20-12-18(13-30)23(33-27(20)36(28)24(15)22)19-6-5-7-21(29)25(19)37-4/h5-9,12,16-17,28,31H,10-11,14H2,1-4H3/t16-,17?,28?/m0/s1.
What are the key properties of 4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile?
4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile has a molecular weight of 513.58 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methoxyphenyl)-12,17-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),3,5,8,13,15,17-heptaene-5-carbonitrile is sourced from PubChem (CID 167122684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).