1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C27H33FN6O3 — CID 165114446

IUPAC1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2CC(c3cc4c(c(C)n3)OCc3c(N5CCOCC5)ccnc3N4)C2)C(F)C1
InChIInChI=1S/C27H33FN6O3/c1-3-25(35)33-7-5-24(20(28)15-33)34-13-18(14-34)21-12-22-26(17(2)30-21)37-16-19-23(4-6-29-27(19)31-22)32-8-10-36-11-9-32/h3-4,6,12,18,20,24H,1,5,7-11,13-16H2,2H3,(H,29,31)
InChIKeyGIMGFBGMIDFLBP-UHFFFAOYSA-N
MW508.60 g/mol
LogP2.78
Rot. Bonds4

About 1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 165114446) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID165114446
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2CC(c3cc4c(c(C)n3)OCc3c(N5CCOCC5)ccnc3N4)C2)C(F)C1
InChIInChI=1S/C27H33FN6O3/c1-3-25(35)33-7-5-24(20(28)15-33)34-13-18(14-34)21-12-22-26(17(2)30-21)37-16-19-23(4-6-29-27(19)31-22)32-8-10-36-11-9-32/h3-4,6,12,18,20,24H,1,5,7-11,13-16H2,2H3,(H,29,31)
InChIKeyGIMGFBGMIDFLBP-UHFFFAOYSA-N
XLogP2.78
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 165114446) is 1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2CC(c3cc4c(c(C)n3)OCc3c(N5CCOCC5)ccnc3N4)C2)C(F)C1.
What is the InChIKey of 1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is GIMGFBGMIDFLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-3-25(35)33-7-5-24(20(28)15-33)34-13-18(14-34)21-12-22-26(17(2)30-21)37-16-19-23(4-6-29-27(19)31-22)32-8-10-36-11-9-32/h3-4,6,12,18,20,24H,1,5,7-11,13-16H2,2H3,(H,29,31).
What are the key properties of 1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 508.60 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165114446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).