3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile

C25H22BrF2N5O — CID 170361419

IUPAC3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(Br)cc2)C2=NCC(F)(F)CN23)c1
InChIInChI=1S/C25H22BrF2N5O/c26-20-6-4-17(5-7-20)13-32-23(34)21-14-31(12-19-3-1-2-18(10-19)11-29)9-8-22(21)33-16-25(27,28)15-30-24(32)33/h1-7,10H,8-9,12-16H2
InChIKeyTYYHWJHFYZSZHC-UHFFFAOYSA-N
MW526.39 g/mol
LogP4.13
Rot. Bonds4

About 3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile

3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile (PubChem CID 170361419) has the molecular formula C25H22BrF2N5O and a molecular weight of 526.39 g/mol. Its IUPAC name is 3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile
PubChem CID170361419
Molecular FormulaC25H22BrF2N5O
Molecular Weight526.39 g/mol
Exact Mass525.10
IUPAC Name3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(Br)cc2)C2=NCC(F)(F)CN23)c1
InChIInChI=1S/C25H22BrF2N5O/c26-20-6-4-17(5-7-20)13-32-23(34)21-14-31(12-19-3-1-2-18(10-19)11-29)9-8-22(21)33-16-25(27,28)15-30-24(32)33/h1-7,10H,8-9,12-16H2
InChIKeyTYYHWJHFYZSZHC-UHFFFAOYSA-N
XLogP4.13
TPSA62.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(7R)-2-[(4-bromophenyl)methylamino]-7-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 176419488
3-((5-Oxo-4-(4-(trifluoromethyl)benzyl)-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl)methyl)benzonitrile
CID 139036051
3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 154694443
3-[[(7R)-2-[(4-bromo-2-methylphenyl)methylamino]-7-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 178306080
3-[[(7R)-2-[(4-bromo-3-fluorophenyl)methylamino]-7-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 178307005
3-[[(7R)-2-[(3-bromophenyl)methylamino]-7-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 178310176
3-[[(7R)-2-[(2-bromophenyl)methylamino]-7-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 178310760
2-Amino-4-(4-bromophenyl)-8-trifluoromethyl-3,4-dihydropyrimido[1,2-a][1,3,5]triazin-6(5H)-one
CID 139076341
2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314936
11-[(2-Bromophenyl)methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 124085811
7-[(2-Bromophenyl)methyl]-11-[(2-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 124085812
11-[(3-Bromophenyl)methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 124085816

Frequently Asked Questions

What is the IUPAC name of 3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile?
The IUPAC name of 3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile (CID 170361419) is 3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(Br)cc2)C2=NCC(F)(F)CN23)c1.
What is the InChIKey of 3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile?
The InChIKey is TYYHWJHFYZSZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF2N5O/c26-20-6-4-17(5-7-20)13-32-23(34)21-14-31(12-19-3-1-2-18(10-19)11-29)9-8-22(21)33-16-25(27,28)15-30-24(32)33/h1-7,10H,8-9,12-16H2.
What are the key properties of 3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile?
3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile has a molecular weight of 526.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-[(4-bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile is sourced from PubChem (CID 170361419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).