[3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone

C27H28N2O3 — CID 59807282

IUPAC[3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone
SMILESCC1C(C(=O)c2cccc3ccccc23)c2cccc3c2C1N(CN1CCOCC1)CO3
InChIInChI=1S/C27H28N2O3/c1-18-24(27(30)21-9-4-7-19-6-2-3-8-20(19)21)22-10-5-11-23-25(22)26(18)29(17-32-23)16-28-12-14-31-15-13-28/h2-11,18,24,26H,12-17H2,1H3
InChIKeyDLQCREZQOAYQNL-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.44
Rot. Bonds4

About [3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone

[3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone (PubChem CID 59807282) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is [3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone
PubChem CID59807282
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name[3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone
SMILESCC1C(C(=O)c2cccc3ccccc23)c2cccc3c2C1N(CN1CCOCC1)CO3
InChIInChI=1S/C27H28N2O3/c1-18-24(27(30)21-9-4-7-19-6-2-3-8-20(19)21)22-10-5-11-23-25(22)26(18)29(17-32-23)16-28-12-14-31-15-13-28/h2-11,18,24,26H,12-17H2,1H3
InChIKeyDLQCREZQOAYQNL-UHFFFAOYSA-N
XLogP4.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone (CID 59807282) is [3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone is CC1C(C(=O)c2cccc3ccccc23)c2cccc3c2C1N(CN1CCOCC1)CO3.
What is the InChIKey of [3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is DLQCREZQOAYQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-18-24(27(30)21-9-4-7-19-6-2-3-8-20(19)21)22-10-5-11-23-25(22)26(18)29(17-32-23)16-28-12-14-31-15-13-28/h2-11,18,24,26H,12-17H2,1H3.
What are the key properties of [3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone?
[3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 428.53 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(morpholin-4-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 59807282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).