(4S)-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)-4,5-dihydro-1,3-oxazole

C24H20ClFN6O2 — CID 135139466

IUPAC(4S)-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)-4,5-dihydro-1,3-oxazole
SMILESCCOCc1nnc2n1Cc1c(C3=N[C@@H](c4ccc(F)cc4)CO3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C24H20ClFN6O2/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/h3-9,13,18H,2,10-12H2,1H3/t18-/m1/s1
InChIKeyKTWREINWZPAQMO-GOSISDBHSA-N
MW478.92 g/mol
LogP4.34
Rot. Bonds5

About (4S)-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)-4,5-dihydro-1,3-oxazole

(4S)-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)-4,5-dihydro-1,3-oxazole (PubChem CID 135139466) has the molecular formula C24H20ClFN6O2 and a molecular weight of 478.92 g/mol. Its IUPAC name is (4S)-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)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-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)-4,5-dihydro-1,3-oxazole
PubChem CID135139466
Molecular FormulaC24H20ClFN6O2
Molecular Weight478.92 g/mol
Exact Mass478.13
IUPAC Name(4S)-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)-4,5-dihydro-1,3-oxazole
SMILESCCOCc1nnc2n1Cc1c(C3=N[C@@H](c4ccc(F)cc4)CO3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C24H20ClFN6O2/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/h3-9,13,18H,2,10-12H2,1H3/t18-/m1/s1
InChIKeyKTWREINWZPAQMO-GOSISDBHSA-N
XLogP4.34
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S)-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)-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-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)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-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)-4,5-dihydro-1,3-oxazole (CID 135139466) is (4S)-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)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-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)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-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)-4,5-dihydro-1,3-oxazole is CCOCc1nnc2n1Cc1c(C3=N[C@@H](c4ccc(F)cc4)CO3)ncn1-c1ccc(Cl)cc1-2.
What is the InChIKey of (4S)-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)-4,5-dihydro-1,3-oxazole?
The InChIKey is KTWREINWZPAQMO-GOSISDBHSA-N. The full InChI is InChI=1S/C24H20ClFN6O2/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/h3-9,13,18H,2,10-12H2,1H3/t18-/m1/s1.
What are the key properties of (4S)-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)-4,5-dihydro-1,3-oxazole?
(4S)-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)-4,5-dihydro-1,3-oxazole has a molecular weight of 478.92 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-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)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 135139466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).