(4S)-2-[15-chloro-9-(propan-2-yloxymethyl)-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

C25H22ClFN6O2 — CID 135139467

IUPAC(4S)-2-[15-chloro-9-(propan-2-yloxymethyl)-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
SMILESCC(C)OCc1nnc2n1Cc1c(C3=N[C@@H](c4ccc(F)cc4)CO3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C25H22ClFN6O2/c1-14(2)34-12-22-30-31-24-18-9-16(26)5-8-20(18)33-13-28-23(21(33)10-32(22)24)25-29-19(11-35-25)15-3-6-17(27)7-4-15/h3-9,13-14,19H,10-12H2,1-2H3/t19-/m1/s1
InChIKeyLETCPMSUHXBQBP-LJQANCHMSA-N
MW492.94 g/mol
LogP4.73
Rot. Bonds5

About (4S)-2-[15-chloro-9-(propan-2-yloxymethyl)-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-(propan-2-yloxymethyl)-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 135139467) has the molecular formula C25H22ClFN6O2 and a molecular weight of 492.94 g/mol. Its IUPAC name is (4S)-2-[15-chloro-9-(propan-2-yloxymethyl)-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-(propan-2-yloxymethyl)-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 CID135139467
Molecular FormulaC25H22ClFN6O2
Molecular Weight492.94 g/mol
Exact Mass492.15
IUPAC Name(4S)-2-[15-chloro-9-(propan-2-yloxymethyl)-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
SMILESCC(C)OCc1nnc2n1Cc1c(C3=N[C@@H](c4ccc(F)cc4)CO3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C25H22ClFN6O2/c1-14(2)34-12-22-30-31-24-18-9-16(26)5-8-20(18)33-13-28-23(21(33)10-32(22)24)25-29-19(11-35-25)15-3-6-17(27)7-4-15/h3-9,13-14,19H,10-12H2,1-2H3/t19-/m1/s1
InChIKeyLETCPMSUHXBQBP-LJQANCHMSA-N
XLogP4.73
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S)-2-[15-chloro-9-(propan-2-yloxymethyl)-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-(propan-2-yloxymethyl)-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-(propan-2-yloxymethyl)-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 135139467) is (4S)-2-[15-chloro-9-(propan-2-yloxymethyl)-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-(propan-2-yloxymethyl)-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-(propan-2-yloxymethyl)-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 CC(C)OCc1nnc2n1Cc1c(C3=N[C@@H](c4ccc(F)cc4)CO3)ncn1-c1ccc(Cl)cc1-2.
What is the InChIKey of (4S)-2-[15-chloro-9-(propan-2-yloxymethyl)-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 LETCPMSUHXBQBP-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22ClFN6O2/c1-14(2)34-12-22-30-31-24-18-9-16(26)5-8-20(18)33-13-28-23(21(33)10-32(22)24)25-29-19(11-35-25)15-3-6-17(27)7-4-15/h3-9,13-14,19H,10-12H2,1-2H3/t19-/m1/s1.
What are the key properties of (4S)-2-[15-chloro-9-(propan-2-yloxymethyl)-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-(propan-2-yloxymethyl)-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 492.94 g/mol, XLogP of 4.73, 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-(propan-2-yloxymethyl)-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 135139467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).