(4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole

C22H17ClN6O2 — CID 135142140

IUPAC(4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole
SMILESCOc1ccc2c(c1)-n1nncc1Cc1c(C3=N[C@@H](c4ccc(Cl)cc4)CO3)ncn1-2
InChIInChI=1S/C22H17ClN6O2/c1-30-16-6-7-18-19(9-16)29-15(10-25-27-29)8-20-21(24-12-28(18)20)22-26-17(11-31-22)13-2-4-14(23)5-3-13/h2-7,9-10,12,17H,8,11H2,1H3/t17-/m1/s1
InChIKeySPXIABZLDRTLEB-QGZVFWFLSA-N
MW432.87 g/mol
LogP3.54
Rot. Bonds3

About (4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole

(4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole (PubChem CID 135142140) has the molecular formula C22H17ClN6O2 and a molecular weight of 432.87 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole
PubChem CID135142140
Molecular FormulaC22H17ClN6O2
Molecular Weight432.87 g/mol
Exact Mass432.11
IUPAC Name(4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole
SMILESCOc1ccc2c(c1)-n1nncc1Cc1c(C3=N[C@@H](c4ccc(Cl)cc4)CO3)ncn1-2
InChIInChI=1S/C22H17ClN6O2/c1-30-16-6-7-18-19(9-16)29-15(10-25-27-29)8-20-21(24-12-28(18)20)22-26-17(11-31-22)13-2-4-14(23)5-3-13/h2-7,9-10,12,17H,8,11H2,1H3/t17-/m1/s1
InChIKeySPXIABZLDRTLEB-QGZVFWFLSA-N
XLogP3.54
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole (CID 135142140) is (4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole is COc1ccc2c(c1)-n1nncc1Cc1c(C3=N[C@@H](c4ccc(Cl)cc4)CO3)ncn1-2.
What is the InChIKey of (4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole?
The InChIKey is SPXIABZLDRTLEB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H17ClN6O2/c1-30-16-6-7-18-19(9-16)29-15(10-25-27-29)8-20-21(24-12-28(18)20)22-26-17(11-31-22)13-2-4-14(23)5-3-13/h2-7,9-10,12,17H,8,11H2,1H3/t17-/m1/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole?
(4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole has a molecular weight of 432.87 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 135142140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).