6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione

C22H24N2O3 — CID 156840873

IUPAC6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione
SMILESC/C=C\C(C)N1CC2CCc3cc(=O)c(OCc4ccccc4)c(n32)C1=O
InChIInChI=1S/C22H24N2O3/c1-3-7-15(2)23-13-18-11-10-17-12-19(25)21(20(22(23)26)24(17)18)27-14-16-8-5-4-6-9-16/h3-9,12,15,18H,10-11,13-14H2,1-2H3/b7-3-
InChIKeyTVYKOIVLJFMZSD-CLTKARDFSA-N
MW364.45 g/mol
LogP3.34
Rot. Bonds5

About 6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione

6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione (PubChem CID 156840873) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione.

Molecular Properties

Compound Name6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione
PubChem CID156840873
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione
SMILESC/C=C\C(C)N1CC2CCc3cc(=O)c(OCc4ccccc4)c(n32)C1=O
InChIInChI=1S/C22H24N2O3/c1-3-7-15(2)23-13-18-11-10-17-12-19(25)21(20(22(23)26)24(17)18)27-14-16-8-5-4-6-9-16/h3-9,12,15,18H,10-11,13-14H2,1-2H3/b7-3-
InChIKeyTVYKOIVLJFMZSD-CLTKARDFSA-N
XLogP3.34
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

11-phenylmethoxy-3-oxa-8,17-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-10,13-diene-9,12-dione
CID 134573016
(1R,2R)-15-hydroxy-11-phenylmethoxy-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-9,12-dione
CID 134573086
1-benzhydryl-8-methoxy-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70369349
3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
CID 156840822
[(E)-1-phenylmethoxybut-2-enoxy]methylbenzene
CID 14220581
N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide
CID 118624559
(3R)-10-phenylmethoxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 58015337
7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 76737494
8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxy-3-propan-2-yl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70369375
tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate
CID 147144744
2-amino-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide
CID 118632777
(2R)-2-amino-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-phenylacetamide
CID 118632778

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione?
The IUPAC name of 6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione (CID 156840873) is 6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione.
What is the SMILES notation for 6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione?
The canonical SMILES for 6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione is C/C=C\C(C)N1CC2CCc3cc(=O)c(OCc4ccccc4)c(n32)C1=O.
What is the InChIKey of 6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione?
The InChIKey is TVYKOIVLJFMZSD-CLTKARDFSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-3-7-15(2)23-13-18-11-10-17-12-19(25)21(20(22(23)26)24(17)18)27-14-16-8-5-4-6-9-16/h3-9,12,15,18H,10-11,13-14H2,1-2H3/b7-3-.
What are the key properties of 6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione?
6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione has a molecular weight of 364.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-pent-3-en-2-yl]-9-phenylmethoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione is sourced from PubChem (CID 156840873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).