(9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

C26H22N4O3 — CID 40901398

IUPAC(9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESCOc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1
InChIInChI=1S/C26H22N4O3/c1-32-18-12-10-17(11-13-18)22-23-19(31)8-5-9-20(23)33-26-24(22)25-28-21(29-30(25)15-27-26)14-16-6-3-2-4-7-16/h2-4,6-7,10-13,15,22H,5,8-9,14H2,1H3/t22-/m1/s1
InChIKeyIKMGINFRJSZFPG-JOCHJYFZSA-N
MW438.49 g/mol
LogP4.26
Rot. Bonds4

About (9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

(9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (PubChem CID 40901398) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

Molecular Properties

Compound Name(9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
PubChem CID40901398
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name(9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESCOc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1
InChIInChI=1S/C26H22N4O3/c1-32-18-12-10-17(11-13-18)22-23-19(31)8-5-9-20(23)33-26-24(22)25-28-21(29-30(25)15-27-26)14-16-6-3-2-4-7-16/h2-4,6-7,10-13,15,22H,5,8-9,14H2,1H3/t22-/m1/s1
InChIKeyIKMGINFRJSZFPG-JOCHJYFZSA-N
XLogP4.26
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The IUPAC name of (9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (CID 40901398) is (9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.
What is the SMILES notation for (9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The canonical SMILES for (9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1.
What is the InChIKey of (9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The InChIKey is IKMGINFRJSZFPG-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-32-18-12-10-17(11-13-18)22-23-19(31)8-5-9-20(23)33-26-24(22)25-28-21(29-30(25)15-27-26)14-16-6-3-2-4-7-16/h2-4,6-7,10-13,15,22H,5,8-9,14H2,1H3/t22-/m1/s1.
What are the key properties of (9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
(9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one has a molecular weight of 438.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-13-benzyl-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is sourced from PubChem (CID 40901398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).