12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C22H23ClN2O2 — CID 163003528

IUPAC12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESO=C1C2CC(CN2Cc2ccc(Cl)cc2)Oc2ccccc2N1CC1CC1
InChIInChI=1S/C22H23ClN2O2/c23-17-9-7-15(8-10-17)12-24-14-18-11-20(24)22(26)25(13-16-5-6-16)19-3-1-2-4-21(19)27-18/h1-4,7-10,16,18,20H,5-6,11-14H2
InChIKeyFAYOTAHGKADZLY-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.12
Rot. Bonds4

About 12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 163003528) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID163003528
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESO=C1C2CC(CN2Cc2ccc(Cl)cc2)Oc2ccccc2N1CC1CC1
InChIInChI=1S/C22H23ClN2O2/c23-17-9-7-15(8-10-17)12-24-14-18-11-20(24)22(26)25(13-16-5-6-16)19-3-1-2-4-21(19)27-18/h1-4,7-10,16,18,20H,5-6,11-14H2
InChIKeyFAYOTAHGKADZLY-UHFFFAOYSA-N
XLogP4.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9,12-dibenzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798558
9-(cyclopropylmethyl)-12-[(2-methoxyphenyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162945426
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
9-(cyclopropylmethyl)-N-ethyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
CID 162863449
(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
9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798521
4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid
CID 162797918
(1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410025
(1S,11S)-9-(pyridin-2-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410283
(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-(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
12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162994641

Frequently Asked Questions

What is the IUPAC name of 12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of 12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 163003528) is 12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.
What is the SMILES notation for 12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for 12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is O=C1C2CC(CN2Cc2ccc(Cl)cc2)Oc2ccccc2N1CC1CC1.
What is the InChIKey of 12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is FAYOTAHGKADZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c23-17-9-7-15(8-10-17)12-24-14-18-11-20(24)22(26)25(13-16-5-6-16)19-3-1-2-4-21(19)27-18/h1-4,7-10,16,18,20H,5-6,11-14H2.
What are the key properties of 12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 382.89 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 163003528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).