7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one

C13H8ClF2IN4O2 — CID 176950930

IUPAC7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CCOC=C3[C@H](I)[C@H]32)c2c(F)nc(Cl)c(F)c2[nH]1
InChIInChI=1S/C13H8ClF2IN4O2/c14-10-6(15)8-5(11(16)19-10)12(20-13(22)18-8)21-1-2-23-3-4-7(17)9(4)21/h3,7,9H,1-2H2,(H,18,20,22)/t7-,9-/m0/s1
InChIKeyLGXBNXIEGSBIAY-CBAPKCEASA-N
MW452.59 g/mol
LogP2.16
Rot. Bonds1

About 7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one

7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 176950930) has the molecular formula C13H8ClF2IN4O2 and a molecular weight of 452.59 g/mol. Its IUPAC name is 7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID176950930
Molecular FormulaC13H8ClF2IN4O2
Molecular Weight452.59 g/mol
Exact Mass451.93
IUPAC Name7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CCOC=C3[C@H](I)[C@H]32)c2c(F)nc(Cl)c(F)c2[nH]1
InChIInChI=1S/C13H8ClF2IN4O2/c14-10-6(15)8-5(11(16)19-10)12(20-13(22)18-8)21-1-2-23-3-4-7(17)9(4)21/h3,7,9H,1-2H2,(H,18,20,22)/t7-,9-/m0/s1
InChIKeyLGXBNXIEGSBIAY-CBAPKCEASA-N
XLogP2.16
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one with MolForge

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Related Compounds

7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8lambda3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950910
7-chloro-8-fluoro-4-[(8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951052
7-chloro-4-[(1S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951246
7-chloro-8-fluoro-4-[(7R,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951355
7-chloro-8-fluoro-4-[(7R,8R)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951596
7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951684
7-chloro-8-fluoro-4-[[(1R,2S)-2-fluorocyclopropyl]-(2-methoxyethyl)amino]-1H-pyrido[4,3-d]pyrimidin-2-one;ethane
CID 176951683

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one (CID 176950930) is 7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one is O=c1nc(N2CCOC=C3[C@H](I)[C@H]32)c2c(F)nc(Cl)c(F)c2[nH]1.
What is the InChIKey of 7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is LGXBNXIEGSBIAY-CBAPKCEASA-N. The full InChI is InChI=1S/C13H8ClF2IN4O2/c14-10-6(15)8-5(11(16)19-10)12(20-13(22)18-8)21-1-2-23-3-4-7(17)9(4)21/h3,7,9H,1-2H2,(H,18,20,22)/t7-,9-/m0/s1.
What are the key properties of 7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one?
7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 452.59 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 176950930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).