(1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C28H25N3O2 — CID 75410189

IUPAC(1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESO=C1[C@@H]2C[C@@H](CN2Cc2cnc3ccccc3c2)Oc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C28H25N3O2/c32-28-26-15-23(19-30(26)17-21-14-22-10-4-5-11-24(22)29-16-21)33-27-13-7-6-12-25(27)31(28)18-20-8-2-1-3-9-20/h1-14,16,23,26H,15,17-19H2/t23-,26-/m0/s1
InChIKeyZLACONRTBQGSBI-OZXSUGGESA-N
MW435.53 g/mol
LogP4.80
Rot. Bonds4

About (1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

(1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 75410189) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name(1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID75410189
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name(1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESO=C1[C@@H]2C[C@@H](CN2Cc2cnc3ccccc3c2)Oc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C28H25N3O2/c32-28-26-15-23(19-30(26)17-21-14-22-10-4-5-11-24(22)29-16-21)33-27-13-7-6-12-25(27)31(28)18-20-8-2-1-3-9-20/h1-14,16,23,26H,15,17-19H2/t23-,26-/m0/s1
InChIKeyZLACONRTBQGSBI-OZXSUGGESA-N
XLogP4.80
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of (1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 75410189) is (1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.
What is the SMILES notation for (1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for (1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is O=C1[C@@H]2C[C@@H](CN2Cc2cnc3ccccc3c2)Oc2ccccc2N1Cc1ccccc1.
What is the InChIKey of (1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is ZLACONRTBQGSBI-OZXSUGGESA-N. The full InChI is InChI=1S/C28H25N3O2/c32-28-26-15-23(19-30(26)17-21-14-22-10-4-5-11-24(22)29-16-21)33-27-13-7-6-12-25(27)31(28)18-20-8-2-1-3-9-20/h1-14,16,23,26H,15,17-19H2/t23-,26-/m0/s1.
What are the key properties of (1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
(1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 435.53 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 75410189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).