1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

C23H18FN5OS — CID 155232759

IUPAC1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H]2[C@H]1CN2c1ncnc2c(F)c(-c3cccc4ccsc34)ncc12
InChIInChI=1S/C23H18FN5OS/c1-2-18(30)28-8-6-16-17(28)11-29(16)23-15-10-25-20(19(24)21(15)26-12-27-23)14-5-3-4-13-7-9-31-22(13)14/h2-5,7,9-10,12,16-17H,1,6,8,11H2/t16-,17-/m1/s1
InChIKeyBYSWDAPNIGFXLL-IAGOWNOFSA-N
MW431.50 g/mol
LogP4.02
Rot. Bonds3

About 1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (PubChem CID 155232759) has the molecular formula C23H18FN5OS and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
PubChem CID155232759
Molecular FormulaC23H18FN5OS
Molecular Weight431.50 g/mol
Exact Mass431.12
IUPAC Name1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H]2[C@H]1CN2c1ncnc2c(F)c(-c3cccc4ccsc34)ncc12
InChIInChI=1S/C23H18FN5OS/c1-2-18(30)28-8-6-16-17(28)11-29(16)23-15-10-25-20(19(24)21(15)26-12-27-23)14-5-3-4-13-7-9-31-22(13)14/h2-5,7,9-10,12,16-17H,1,6,8,11H2/t16-,17-/m1/s1
InChIKeyBYSWDAPNIGFXLL-IAGOWNOFSA-N
XLogP4.02
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

ethane;1-[4-[8-fluoro-7-(2-fluorophenyl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 154643902
1-[(3R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 154644019
1-[(1R,5R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 155229579
tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 155233068
1-[4-[8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154644329
8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile
CID 170370296
1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154644159
1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 171412926
1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
CID 154643901
1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 154644081
1-[(1R,5S)-6-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 175982436
2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
CID 154644437

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (CID 155232759) is 1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1ncnc2c(F)c(-c3cccc4ccsc34)ncc12.
What is the InChIKey of 1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?
The InChIKey is BYSWDAPNIGFXLL-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H18FN5OS/c1-2-18(30)28-8-6-16-17(28)11-29(16)23-15-10-25-20(19(24)21(15)26-12-27-23)14-5-3-4-13-7-9-31-22(13)14/h2-5,7,9-10,12,16-17H,1,6,8,11H2/t16-,17-/m1/s1.
What are the key properties of 1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?
1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one has a molecular weight of 431.50 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 155232759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).