11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one

C27H29FN4O — CID 53340476

IUPAC11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
SMILESCC1CCC2NC(c3ccc(CN4CCC4)cc3)C(c3ccc(F)cc3)c3n[nH]c(=O)c1c32
InChIInChI=1S/C27H29FN4O/c1-16-3-12-21-24-22(16)27(33)31-30-26(24)23(18-8-10-20(28)11-9-18)25(29-21)19-6-4-17(5-7-19)15-32-13-2-14-32/h4-11,16,21,23,25,29H,2-3,12-15H2,1H3,(H,31,33)
InChIKeyRMYIXCDJBNJVKO-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.53
Rot. Bonds4

About 11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one

11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one (PubChem CID 53340476) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one.

Molecular Properties

Compound Name11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
PubChem CID53340476
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
SMILESCC1CCC2NC(c3ccc(CN4CCC4)cc3)C(c3ccc(F)cc3)c3n[nH]c(=O)c1c32
InChIInChI=1S/C27H29FN4O/c1-16-3-12-21-24-22(16)27(33)31-30-26(24)23(18-8-10-20(28)11-9-18)25(29-21)19-6-4-17(5-7-19)15-32-13-2-14-32/h4-11,16,21,23,25,29H,2-3,12-15H2,1H3,(H,31,33)
InChIKeyRMYIXCDJBNJVKO-UHFFFAOYSA-N
XLogP4.53
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one with MolForge

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Related Compounds

(11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
CID 53340253
11,12-bis(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
CID 53340720
12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511289
12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511255
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
CID 119838880
4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 69047856
12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 71270173
1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane
CID 168949910
1-[(4-pyrrolidin-2-ylphenyl)methyl]piperidine
CID 58597255

Frequently Asked Questions

What is the IUPAC name of 11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The IUPAC name of 11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one (CID 53340476) is 11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one.
What is the SMILES notation for 11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The canonical SMILES for 11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one is CC1CCC2NC(c3ccc(CN4CCC4)cc3)C(c3ccc(F)cc3)c3n[nH]c(=O)c1c32.
What is the InChIKey of 11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The InChIKey is RMYIXCDJBNJVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-16-3-12-21-24-22(16)27(33)31-30-26(24)23(18-8-10-20(28)11-9-18)25(29-21)19-6-4-17(5-7-19)15-32-13-2-14-32/h4-11,16,21,23,25,29H,2-3,12-15H2,1H3,(H,31,33).
What are the key properties of 11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one has a molecular weight of 444.55 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one is sourced from PubChem (CID 53340476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).