4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole

C19H17ClN6O — CID 67549038

IUPAC4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1Cc1nc2n(n1)Cc1c(C)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C19H17ClN6O/c1-10-14(12(3)27-24-10)7-18-22-19-15-6-13(20)4-5-16(15)25-9-21-11(2)17(25)8-26(19)23-18/h4-6,9H,7-8H2,1-3H3
InChIKeyLTRQGUDGVLJXJN-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.65
Rot. Bonds2

About 4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole

4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 67549038) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is 4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID67549038
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1Cc1nc2n(n1)Cc1c(C)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C19H17ClN6O/c1-10-14(12(3)27-24-10)7-18-22-19-15-6-13(20)4-5-16(15)25-9-21-11(2)17(25)8-26(19)23-18/h4-6,9H,7-8H2,1-3H3
InChIKeyLTRQGUDGVLJXJN-UHFFFAOYSA-N
XLogP3.65
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole (CID 67549038) is 4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1Cc1nc2n(n1)Cc1c(C)ncn1-c1ccc(Cl)cc1-2.
What is the InChIKey of 4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is LTRQGUDGVLJXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-10-14(12(3)27-24-10)7-18-22-19-15-6-13(20)4-5-16(15)25-9-21-11(2)17(25)8-26(19)23-18/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole?
4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 380.84 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(15-chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 67549038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).