[(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone

C28H28N2O3 — CID 163605289

IUPAC[(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone
SMILESCc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@@H](CCN1CCOCC1)CO3
InChIInChI=1S/C28H28N2O3/c1-19-26(28(31)23-9-4-7-20-6-2-3-8-22(20)23)24-10-5-11-25-27(24)30(19)21(18-33-25)12-13-29-14-16-32-17-15-29/h2-11,21H,12-18H2,1H3/t21-/m0/s1
InChIKeyHBFRQJDUZNBERR-NRFANRHFSA-N
MW440.54 g/mol
LogP4.99
Rot. Bonds5

About [(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone

[(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone (PubChem CID 163605289) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is [(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone
PubChem CID163605289
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name[(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone
SMILESCc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@@H](CCN1CCOCC1)CO3
InChIInChI=1S/C28H28N2O3/c1-19-26(28(31)23-9-4-7-20-6-2-3-8-22(20)23)24-10-5-11-25-27(24)30(19)21(18-33-25)12-13-29-14-16-32-17-15-29/h2-11,21H,12-18H2,1H3/t21-/m0/s1
InChIKeyHBFRQJDUZNBERR-NRFANRHFSA-N
XLogP4.99
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone with MolForge

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Related Compounds

(2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone
CID 15030128
[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-quinolin-4-ylmethanone
CID 23043684
(4-methoxyphenyl)-[(11S)-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone
CID 15030122
[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-methylsulfanylphenyl)methanone
CID 54356031
[4-amino-3-methyl-5-(morpholin-4-ylmethyl)-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone
CID 68742075
[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-4-yl]-naphthalen-1-ylmethanone
CID 53358257
ethane;4-methylmorpholine;(6-methylnaphthalen-1-yl)-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone
CID 169175667
[2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone
CID 54023319
naphthalen-1-yl(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)methanone
CID 154179948
(4-methoxyphenyl)-[11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone
CID 15030131
[2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-methylnaphthalen-2-yl)methanone
CID 56837830
[1-[(4-methylmorpholin-3-yl)methyl]indol-3-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 18968769

Frequently Asked Questions

What is the IUPAC name of [(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone (CID 163605289) is [(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone is Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@@H](CCN1CCOCC1)CO3.
What is the InChIKey of [(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone?
The InChIKey is HBFRQJDUZNBERR-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-19-26(28(31)23-9-4-7-20-6-2-3-8-22(20)23)24-10-5-11-25-27(24)30(19)21(18-33-25)12-13-29-14-16-32-17-15-29/h2-11,21H,12-18H2,1H3/t21-/m0/s1.
What are the key properties of [(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone?
[(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone has a molecular weight of 440.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S)-2-methyl-11-(2-morpholin-4-ylethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 163605289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).