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

C21H13ClN6O — CID 135139527

IUPAC2-(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
SMILESClc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccccc4)co3)ncn1-2
InChIInChI=1S/C21H13ClN6O/c22-14-6-7-17-18(8-14)28-15(10-24-26-28)9-19-20(23-12-27(17)19)21-25-16(11-29-21)13-4-2-1-3-5-13/h1-8,10-12H,9H2
InChIKeyBVRJSLFQTYNOTA-UHFFFAOYSA-N
MW400.83 g/mol
LogP4.33
Rot. Bonds2

About 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

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 (PubChem CID 135139527) has the molecular formula C21H13ClN6O and a molecular weight of 400.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID135139527
Molecular FormulaC21H13ClN6O
Molecular Weight400.83 g/mol
Exact Mass400.08
IUPAC Name2-(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
SMILESClc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccccc4)co3)ncn1-2
InChIInChI=1S/C21H13ClN6O/c22-14-6-7-17-18(8-14)28-15(10-24-26-28)9-19-20(23-12-27(17)19)21-25-16(11-29-21)13-4-2-1-3-5-13/h1-8,10-12H,9H2
InChIKeyBVRJSLFQTYNOTA-UHFFFAOYSA-N
XLogP4.33
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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-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
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)-1,3-oxazole
CID 135142345
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-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
(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
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
(4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole
CID 146366640
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
2-(4-chlorophenyl)-4-phenyl-1,3-oxazole
CID 15358896

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccccc4)co3)ncn1-2.
What is the InChIKey of 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?
The InChIKey is BVRJSLFQTYNOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN6O/c22-14-6-7-17-18(8-14)28-15(10-24-26-28)9-19-20(23-12-27(17)19)21-25-16(11-29-21)13-4-2-1-3-5-13/h1-8,10-12H,9H2.
What are the key properties of 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?
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 has a molecular weight of 400.83 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135139527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).