(1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C24H28N2O4 — CID 75410297

IUPAC(1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCOc1ccc(CN2C(=O)[C@@H]3C[C@@H](CN3C3CCOCC3)Oc3ccccc32)cc1
InChIInChI=1S/C24H28N2O4/c1-28-19-8-6-17(7-9-19)15-26-21-4-2-3-5-23(21)30-20-14-22(24(26)27)25(16-20)18-10-12-29-13-11-18/h2-9,18,20,22H,10-16H2,1H3/t20-,22-/m0/s1
InChIKeyDKCQOWHAFZPBMZ-UNMCSNQZSA-N
MW408.50 g/mol
LogP3.24
Rot. Bonds4

About (1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

(1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 75410297) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name(1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID75410297
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCOc1ccc(CN2C(=O)[C@@H]3C[C@@H](CN3C3CCOCC3)Oc3ccccc32)cc1
InChIInChI=1S/C24H28N2O4/c1-28-19-8-6-17(7-9-19)15-26-21-4-2-3-5-23(21)30-20-14-22(24(26)27)25(16-20)18-10-12-29-13-11-18/h2-9,18,20,22H,10-16H2,1H3/t20-,22-/m0/s1
InChIKeyDKCQOWHAFZPBMZ-UNMCSNQZSA-N
XLogP3.24
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one with MolForge

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Related Compounds

(1S,11S)-12-[(4-methoxyphenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410235
9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162809838
9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798889
9,12-dibenzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798558
(1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410372
12-(4-methoxybenzoyl)-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162997443
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
12-(4-methoxybenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798371
9-benzyl-12-(3,3-dimethylbutanoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162811046
9-(2-methoxyethyl)-12-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 163000608
(1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75528954
9-(cyclopropylmethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798511

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of (1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 75410297) is (1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-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-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for (1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is COc1ccc(CN2C(=O)[C@@H]3C[C@@H](CN3C3CCOCC3)Oc3ccccc32)cc1.
What is the InChIKey of (1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is DKCQOWHAFZPBMZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-28-19-8-6-17(7-9-19)15-26-21-4-2-3-5-23(21)30-20-14-22(24(26)27)25(16-20)18-10-12-29-13-11-18/h2-9,18,20,22H,10-16H2,1H3/t20-,22-/m0/s1.
What are the key properties of (1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
(1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 408.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 75410297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).