10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one

C25H17BrN4O — CID 3421127

IUPAC10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
SMILESCc1nn(-c2ccccn2)c2c1C(c1ccc(Br)cc1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C25H17BrN4O/c1-14-20-21(15-9-11-16(26)12-10-15)22-23(17-6-2-3-7-18(17)24(22)31)28-25(20)30(29-14)19-8-4-5-13-27-19/h2-13,21,28H,1H3
InChIKeyFHXGFDKOPQHFKH-UHFFFAOYSA-N
MW469.34 g/mol
LogP5.50
Rot. Bonds2

About 10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one

10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one (PubChem CID 3421127) has the molecular formula C25H17BrN4O and a molecular weight of 469.34 g/mol. Its IUPAC name is 10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one.

Molecular Properties

Compound Name10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
PubChem CID3421127
Molecular FormulaC25H17BrN4O
Molecular Weight469.34 g/mol
Exact Mass468.06
IUPAC Name10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
SMILESCc1nn(-c2ccccn2)c2c1C(c1ccc(Br)cc1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C25H17BrN4O/c1-14-20-21(15-9-11-16(26)12-10-15)22-23(17-6-2-3-7-18(17)24(22)31)28-25(20)30(29-14)19-8-4-5-13-27-19/h2-13,21,28H,1H3
InChIKeyFHXGFDKOPQHFKH-UHFFFAOYSA-N
XLogP5.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.34
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one with MolForge

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Related Compounds

10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
CID 5203368
2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 4587720
6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135524251
10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
CID 137182846
(4S)-3-methyl-4-(4-propan-2-ylphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669706
4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile
CID 122214245
(4R)-4-(4-bromophenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136856783
ethanol;3-methyl-1-pyridin-2-yl-4-thiophen-3-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 2999259
3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634563
(4R)-3-methyl-4-(5-methylfuran-2-yl)-1-pyridin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135910593
4-[(4R)-3-methyl-7-oxo-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 136667117
2-(4-ethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3786112

Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one?
The IUPAC name of 10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one (CID 3421127) is 10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one.
What is the SMILES notation for 10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one?
The canonical SMILES for 10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one is Cc1nn(-c2ccccn2)c2c1C(c1ccc(Br)cc1)C1=C(N2)c2ccccc2C1=O.
What is the InChIKey of 10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one?
The InChIKey is FHXGFDKOPQHFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN4O/c1-14-20-21(15-9-11-16(26)12-10-15)22-23(17-6-2-3-7-18(17)24(22)31)28-25(20)30(29-14)19-8-4-5-13-27-19/h2-13,21,28H,1H3.
What are the key properties of 10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one?
10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one has a molecular weight of 469.34 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one is sourced from PubChem (CID 3421127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).