1-[(3S)-3-[3-[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

C26H29F3N6O3 — CID 165115345

IUPAC1-[(3S)-3-[3-[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)OCc3c(N5CCOCC5)ccnc3N4)C2)C1
InChIInChI=1S/C26H29F3N6O3/c1-2-22(36)34-6-4-17(14-34)35-12-16(13-35)19-11-20-23(24(31-19)26(27,28)29)38-15-18-21(3-5-30-25(18)32-20)33-7-9-37-10-8-33/h2-3,5,11,16-17H,1,4,6-10,12-15H2,(H,30,32)/t17-/m0/s1
InChIKeyAQASXDPRNKSBCN-KRWDZBQOSA-N
MW530.55 g/mol
LogP3.15
Rot. Bonds4

About 1-[(3S)-3-[3-[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-[(3S)-3-[3-[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 165115345) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 1-[(3S)-3-[3-[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-[(3S)-3-[3-[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 CID165115345
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC Name1-[(3S)-3-[3-[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)OCc3c(N5CCOCC5)ccnc3N4)C2)C1
InChIInChI=1S/C26H29F3N6O3/c1-2-22(36)34-6-4-17(14-34)35-12-16(13-35)19-11-20-23(24(31-19)26(27,28)29)38-15-18-21(3-5-30-25(18)32-20)33-7-9-37-10-8-33/h2-3,5,11,16-17H,1,4,6-10,12-15H2,(H,30,32)/t17-/m0/s1
InChIKeyAQASXDPRNKSBCN-KRWDZBQOSA-N
XLogP3.15
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3-[3-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-[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-[(3S)-3-[3-[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 165115345) is 1-[(3S)-3-[3-[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-[(3S)-3-[3-[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-[(3S)-3-[3-[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)OCc3c(N5CCOCC5)ccnc3N4)C2)C1.
What is the InChIKey of 1-[(3S)-3-[3-[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 AQASXDPRNKSBCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-2-22(36)34-6-4-17(14-34)35-12-16(13-35)19-11-20-23(24(31-19)26(27,28)29)38-15-18-21(3-5-30-25(18)32-20)33-7-9-37-10-8-33/h2-3,5,11,16-17H,1,4,6-10,12-15H2,(H,30,32)/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-[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-[(3S)-3-[3-[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 530.55 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-[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 165115345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).