9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene

C12H7BrClN5 — CID 135139594

IUPAC9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
SMILESClc1ccc2c(c1)-n1nncc1Cc1c(Br)ncn1-2
InChIInChI=1S/C12H7BrClN5/c13-12-11-4-8-5-16-17-19(8)10-3-7(14)1-2-9(10)18(11)6-15-12/h1-3,5-6H,4H2
InChIKeySTIQRYNTGWIKCW-UHFFFAOYSA-N
MW336.58 g/mol
LogP2.77
Rot. Bonds

About 9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene

9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene (PubChem CID 135139594) has the molecular formula C12H7BrClN5 and a molecular weight of 336.58 g/mol. Its IUPAC name is 9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene.

Molecular Properties

Compound Name9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
PubChem CID135139594
Molecular FormulaC12H7BrClN5
Molecular Weight336.58 g/mol
Exact Mass334.96
IUPAC Name9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
SMILESClc1ccc2c(c1)-n1nncc1Cc1c(Br)ncn1-2
InChIInChI=1S/C12H7BrClN5/c13-12-11-4-8-5-16-17-19(8)10-3-7(14)1-2-9(10)18(11)6-15-12/h1-3,5-6H,4H2
InChIKeySTIQRYNTGWIKCW-UHFFFAOYSA-N
XLogP2.77
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.58
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene with MolForge

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Related Compounds

16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbaldehyde
CID 140879721
16-chloro-9-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 135139583
16-chloro-9-[2-(5-methoxy-2-pyridinyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 146366837
2-(16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4-phenyl-1,3-oxazole
CID 135139527
2-(16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 142401676
16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 156522930
4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
CID 135139533
(4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole
CID 135142140
9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 118178064
16-methyl-9-(2-phenylethynyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 135139545
9-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 159514057
16-methoxy-9-(1-phenyltriazol-4-yl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 146366788

Frequently Asked Questions

What is the IUPAC name of 9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The IUPAC name of 9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene (CID 135139594) is 9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene.
What is the SMILES notation for 9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The canonical SMILES for 9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene is Clc1ccc2c(c1)-n1nncc1Cc1c(Br)ncn1-2.
What is the InChIKey of 9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The InChIKey is STIQRYNTGWIKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN5/c13-12-11-4-8-5-16-17-19(8)10-3-7(14)1-2-9(10)18(11)6-15-12/h1-3,5-6H,4H2.
What are the key properties of 9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene has a molecular weight of 336.58 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene is sourced from PubChem (CID 135139594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).