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

C23H16ClFN6O2 — CID 135139465

IUPAC2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluorophenyl)-1,3-oxazole
SMILESCOCc1nnc2n1Cc1c(-c3nc(-c4ccc(F)cc4)co3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C23H16ClFN6O2/c1-32-11-20-28-29-22-16-8-14(24)4-7-18(16)31-12-26-21(19(31)9-30(20)22)23-27-17(10-33-23)13-2-5-15(25)6-3-13/h2-8,10,12H,9,11H2,1H3
InChIKeyLSMNNDZJBJOMKI-UHFFFAOYSA-N
MW462.87 g/mol
LogP4.75
Rot. Bonds4

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

2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluorophenyl)-1,3-oxazole (PubChem CID 135139465) has the molecular formula C23H16ClFN6O2 and a molecular weight of 462.87 g/mol. Its IUPAC name is 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluorophenyl)-1,3-oxazole
PubChem CID135139465
Molecular FormulaC23H16ClFN6O2
Molecular Weight462.87 g/mol
Exact Mass462.10
IUPAC Name2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluorophenyl)-1,3-oxazole
SMILESCOCc1nnc2n1Cc1c(-c3nc(-c4ccc(F)cc4)co3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C23H16ClFN6O2/c1-32-11-20-28-29-22-16-8-14(24)4-7-18(16)31-12-26-21(19(31)9-30(20)22)23-27-17(10-33-23)13-2-5-15(25)6-3-13/h2-8,10,12H,9,11H2,1H3
InChIKeyLSMNNDZJBJOMKI-UHFFFAOYSA-N
XLogP4.75
TPSA83.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.87
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluorophenyl)-1,3-oxazole (CID 135139465) is 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluorophenyl)-1,3-oxazole is COCc1nnc2n1Cc1c(-c3nc(-c4ccc(F)cc4)co3)ncn1-c1ccc(Cl)cc1-2.
What is the InChIKey of 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is LSMNNDZJBJOMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6O2/c1-32-11-20-28-29-22-16-8-14(24)4-7-18(16)31-12-26-21(19(31)9-30(20)22)23-27-17(10-33-23)13-2-5-15(25)6-3-13/h2-8,10,12H,9,11H2,1H3.
What are the key properties of 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluorophenyl)-1,3-oxazole?
2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 462.87 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 135139465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).