1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one

C27H31F3N6O3 — CID 165114952

IUPAC1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N2CC(c3cc4c(c(C(F)(F)F)n3)O[C@H](C)c3c(N5CCOCC5)ccnc3N4)C2)C1
InChIInChI=1S/C27H31F3N6O3/c1-3-22(37)35-7-5-18(15-35)36-13-17(14-36)19-12-20-24(25(32-19)27(28,29)30)39-16(2)23-21(4-6-31-26(23)33-20)34-8-10-38-11-9-34/h3-4,6,12,16-18H,1,5,7-11,13-15H2,2H3,(H,31,33)/t16-,18-/m1/s1
InChIKeyHEZKODMERSEMMP-SJLPKXTDSA-N
MW544.58 g/mol
LogP3.72
Rot. Bonds4

About 1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 165114952) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID165114952
Molecular FormulaC27H31F3N6O3
Molecular Weight544.58 g/mol
Exact Mass544.24
IUPAC Name1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N2CC(c3cc4c(c(C(F)(F)F)n3)O[C@H](C)c3c(N5CCOCC5)ccnc3N4)C2)C1
InChIInChI=1S/C27H31F3N6O3/c1-3-22(37)35-7-5-18(15-35)36-13-17(14-36)19-12-20-24(25(32-19)27(28,29)30)39-16(2)23-21(4-6-31-26(23)33-20)34-8-10-38-11-9-34/h3-4,6,12,16-18H,1,5,7-11,13-15H2,2H3,(H,31,33)/t16-,18-/m1/s1
InChIKeyHEZKODMERSEMMP-SJLPKXTDSA-N
XLogP3.72
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one (CID 165114952) is 1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N2CC(c3cc4c(c(C(F)(F)F)n3)O[C@H](C)c3c(N5CCOCC5)ccnc3N4)C2)C1.
What is the InChIKey of 1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HEZKODMERSEMMP-SJLPKXTDSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-3-22(37)35-7-5-18(15-35)36-13-17(14-36)19-12-20-24(25(32-19)27(28,29)30)39-16(2)23-21(4-6-31-26(23)33-20)34-8-10-38-11-9-34/h3-4,6,12,16-18H,1,5,7-11,13-15H2,2H3,(H,31,33)/t16-,18-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 544.58 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[(9R)-9-methyl-7-morpholin-4-yl-12-(trifluoromethyl)-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]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165114952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).