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

C25H23N3O4 — CID 75410274

IUPAC(1S,11S)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-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](CN2Cc2ccc3c(c2)OCO3)Oc2ccccc2N1Cc1ccccn1
InChIInChI=1S/C25H23N3O4/c29-25-21-12-19(15-27(21)13-17-8-9-23-24(11-17)31-16-30-23)32-22-7-2-1-6-20(22)28(25)14-18-5-3-4-10-26-18/h1-11,19,21H,12-16H2/t19-,21-/m0/s1
InChIKeyZAIHFSRGFBBZTN-FPOVZHCZSA-N
MW429.48 g/mol
LogP3.38
Rot. Bonds4

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

(1S,11S)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 75410274) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (1S,11S)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name(1S,11S)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID75410274
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name(1S,11S)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-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](CN2Cc2ccc3c(c2)OCO3)Oc2ccccc2N1Cc1ccccn1
InChIInChI=1S/C25H23N3O4/c29-25-21-12-19(15-27(21)13-17-8-9-23-24(11-17)31-16-30-23)32-22-7-2-1-6-20(22)28(25)14-18-5-3-4-10-26-18/h1-11,19,21H,12-16H2/t19-,21-/m0/s1
InChIKeyZAIHFSRGFBBZTN-FPOVZHCZSA-N
XLogP3.38
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of (1S,11S)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 75410274) is (1S,11S)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-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)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for (1S,11S)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-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](CN2Cc2ccc3c(c2)OCO3)Oc2ccccc2N1Cc1ccccn1.
What is the InChIKey of (1S,11S)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is ZAIHFSRGFBBZTN-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H23N3O4/c29-25-21-12-19(15-27(21)13-17-8-9-23-24(11-17)31-16-30-23)32-22-7-2-1-6-20(22)28(25)14-18-5-3-4-10-26-18/h1-11,19,21H,12-16H2/t19-,21-/m0/s1.
What are the key properties of (1S,11S)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
(1S,11S)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 429.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 75410274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).