3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione

C21H21FN2O3 — CID 156840822

IUPAC3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)cc3n2C2(CCCCN1C2)CC3F
InChIInChI=1S/C21H21FN2O3/c22-15-11-21-8-4-5-9-23(13-21)20(26)18-19(17(25)10-16(15)24(18)21)27-12-14-6-2-1-3-7-14/h1-3,6-7,10,15H,4-5,8-9,11-13H2
InChIKeyPSDMTUHDPZEFNM-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.18
Rot. Bonds3

About 3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione

3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione (PubChem CID 156840822) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione.

Molecular Properties

Compound Name3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
PubChem CID156840822
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)cc3n2C2(CCCCN1C2)CC3F
InChIInChI=1S/C21H21FN2O3/c22-15-11-21-8-4-5-9-23(13-21)20(26)18-19(17(25)10-16(15)24(18)21)27-12-14-6-2-1-3-7-14/h1-3,6-7,10,15H,4-5,8-9,11-13H2
InChIKeyPSDMTUHDPZEFNM-UHFFFAOYSA-N
XLogP3.18
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
CID 156840921
3-fluoro-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;(1R,3R)-3-fluoro-7-hydroxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;(1S,3S)-3-fluoro-7-hydroxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;3-fluoro-5-iodo-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
CID 161375838
5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
CID 157055921
ethane;5-methyl-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
CID 156840863
(1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
CID 160650526
(1S)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
CID 162465967
11-phenylmethoxy-3-oxa-8,17-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-10,13-diene-9,12-dione
CID 134573016
(1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145958
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
6-hydroxy-1-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;1-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 159784918
1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one
CID 155699769
(1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid
CID 122591081

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?
The IUPAC name of 3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione (CID 156840822) is 3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione.
What is the SMILES notation for 3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?
The canonical SMILES for 3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione is O=C1c2c(OCc3ccccc3)c(=O)cc3n2C2(CCCCN1C2)CC3F.
What is the InChIKey of 3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?
The InChIKey is PSDMTUHDPZEFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c22-15-11-21-8-4-5-9-23(13-21)20(26)18-19(17(25)10-16(15)24(18)21)27-12-14-6-2-1-3-7-14/h1-3,6-7,10,15H,4-5,8-9,11-13H2.
What are the key properties of 3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?
3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione has a molecular weight of 368.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione is sourced from PubChem (CID 156840822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).