1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H31N7O4S — CID 171408471

IUPAC1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](N2CC(c3cc4c(c(C)n3)OCc3c(ncnc3N3CCS(=O)(=O)CC3)N4)C2)C1
InChIInChI=1S/C25H31N7O4S/c1-3-22(33)31-5-4-18(13-31)32-11-17(12-32)20-10-21-23(16(2)28-20)36-14-19-24(29-21)26-15-27-25(19)30-6-8-37(34,35)9-7-30/h3,10,15,17-18H,1,4-9,11-14H2,2H3,(H,26,27,29)/t18-/m0/s1
InChIKeyLWTXBULJTKLKRB-SFHVURJKSA-N
MW525.64 g/mol
LogP1.24
Rot. Bonds4

About 1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 171408471) has the molecular formula C25H31N7O4S and a molecular weight of 525.64 g/mol. Its IUPAC name is 1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID171408471
Molecular FormulaC25H31N7O4S
Molecular Weight525.64 g/mol
Exact Mass525.22
IUPAC Name1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](N2CC(c3cc4c(c(C)n3)OCc3c(ncnc3N3CCS(=O)(=O)CC3)N4)C2)C1
InChIInChI=1S/C25H31N7O4S/c1-3-22(33)31-5-4-18(13-31)32-11-17(12-32)20-10-21-23(16(2)28-20)36-14-19-24(29-21)26-15-27-25(19)30-6-8-37(34,35)9-7-30/h3,10,15,17-18H,1,4-9,11-14H2,2H3,(H,26,27,29)/t18-/m0/s1
InChIKeyLWTXBULJTKLKRB-SFHVURJKSA-N
XLogP1.24
TPSA120.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

Cdk7-IN-33
CID 164545520
1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone
CID 172875048
1-[(3R)-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 165114258
1-[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 165114284
(9R)-14-(azetidin-3-yl)-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-hexaene;molecular hydrogen;1-pyrrolidin-1-ylprop-2-en-1-one
CID 165114410
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
1-[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 165114619
1-[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]azetidin-1-yl]prop-2-en-1-one
CID 165114708
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
tert-butyl (3R)-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]pyrrolidine-1-carboxylate
CID 165114962
1-[3-[3-[(9S)-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 165115136
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 171408471) is 1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-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-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-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)n3)OCc3c(ncnc3N3CCS(=O)(=O)CC3)N4)C2)C1.
What is the InChIKey of 1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is LWTXBULJTKLKRB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31N7O4S/c1-3-22(33)31-5-4-18(13-31)32-11-17(12-32)20-10-21-23(16(2)28-20)36-14-19-24(29-21)26-15-27-25(19)30-6-8-37(34,35)9-7-30/h3,10,15,17-18H,1,4-9,11-14H2,2H3,(H,26,27,29)/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 525.64 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171408471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).