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

C23H18ClFN6O2 — CID 135139461

IUPAC(4S)-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)-4,5-dihydro-1,3-oxazole
SMILESCOCc1nnc2n1Cc1c(C3=N[C@@H](c4ccc(F)cc4)CO3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C23H18ClFN6O2/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/h2-8,12,17H,9-11H2,1H3/t17-/m1/s1
InChIKeyWXBLUMSDEKLUIG-QGZVFWFLSA-N
MW464.89 g/mol
LogP3.95
Rot. Bonds4

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

(4S)-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)-4,5-dihydro-1,3-oxazole (PubChem CID 135139461) has the molecular formula C23H18ClFN6O2 and a molecular weight of 464.89 g/mol. Its IUPAC name is (4S)-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)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-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)-4,5-dihydro-1,3-oxazole
PubChem CID135139461
Molecular FormulaC23H18ClFN6O2
Molecular Weight464.89 g/mol
Exact Mass464.12
IUPAC Name(4S)-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)-4,5-dihydro-1,3-oxazole
SMILESCOCc1nnc2n1Cc1c(C3=N[C@@H](c4ccc(F)cc4)CO3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C23H18ClFN6O2/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/h2-8,12,17H,9-11H2,1H3/t17-/m1/s1
InChIKeyWXBLUMSDEKLUIG-QGZVFWFLSA-N
XLogP3.95
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S)-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)-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-(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)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-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)-4,5-dihydro-1,3-oxazole (CID 135139461) is (4S)-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)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-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)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-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)-4,5-dihydro-1,3-oxazole is COCc1nnc2n1Cc1c(C3=N[C@@H](c4ccc(F)cc4)CO3)ncn1-c1ccc(Cl)cc1-2.
What is the InChIKey of (4S)-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)-4,5-dihydro-1,3-oxazole?
The InChIKey is WXBLUMSDEKLUIG-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H18ClFN6O2/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/h2-8,12,17H,9-11H2,1H3/t17-/m1/s1.
What are the key properties of (4S)-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)-4,5-dihydro-1,3-oxazole?
(4S)-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)-4,5-dihydro-1,3-oxazole has a molecular weight of 464.89 g/mol, XLogP of 3.95, 4 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-(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)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 135139461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).