2-[15-chloro-9-(ethoxymethyl)-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

C24H18ClFN6O2 — CID 135139664

IUPAC2-[15-chloro-9-(ethoxymethyl)-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
SMILESCCOCc1nnc2n1Cc1c(-c3nc(-c4ccc(F)cc4)co3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C24H18ClFN6O2/c1-2-33-12-21-29-30-23-17-9-15(25)5-8-19(17)32-13-27-22(20(32)10-31(21)23)24-28-18(11-34-24)14-3-6-16(26)7-4-14/h3-9,11,13H,2,10,12H2,1H3
InChIKeyMKRIKOOJPOAKLC-UHFFFAOYSA-N
MW476.90 g/mol
LogP5.14
Rot. Bonds5

About 2-[15-chloro-9-(ethoxymethyl)-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-(ethoxymethyl)-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 135139664) has the molecular formula C24H18ClFN6O2 and a molecular weight of 476.90 g/mol. Its IUPAC name is 2-[15-chloro-9-(ethoxymethyl)-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-(ethoxymethyl)-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 CID135139664
Molecular FormulaC24H18ClFN6O2
Molecular Weight476.90 g/mol
Exact Mass476.12
IUPAC Name2-[15-chloro-9-(ethoxymethyl)-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
SMILESCCOCc1nnc2n1Cc1c(-c3nc(-c4ccc(F)cc4)co3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C24H18ClFN6O2/c1-2-33-12-21-29-30-23-17-9-15(25)5-8-19(17)32-13-27-22(20(32)10-31(21)23)24-28-18(11-34-24)14-3-6-16(26)7-4-14/h3-9,11,13H,2,10,12H2,1H3
InChIKeyMKRIKOOJPOAKLC-UHFFFAOYSA-N
XLogP5.14
TPSA83.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.90
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[15-chloro-9-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-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 135139664) is 2-[15-chloro-9-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-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 CCOCc1nnc2n1Cc1c(-c3nc(-c4ccc(F)cc4)co3)ncn1-c1ccc(Cl)cc1-2.
What is the InChIKey of 2-[15-chloro-9-(ethoxymethyl)-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 MKRIKOOJPOAKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O2/c1-2-33-12-21-29-30-23-17-9-15(25)5-8-19(17)32-13-27-22(20(32)10-31(21)23)24-28-18(11-34-24)14-3-6-16(26)7-4-14/h3-9,11,13H,2,10,12H2,1H3.
What are the key properties of 2-[15-chloro-9-(ethoxymethyl)-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-(ethoxymethyl)-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 476.90 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[15-chloro-9-(ethoxymethyl)-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 135139664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).