4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane

C21H27ClFN5O3 — CID 176594058

IUPAC4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
SMILESCO[C@H]1CN2CCC[C@@]2(COc2nc(N3CCCOCC3)c3cnc(Cl)c(F)c3n2)C1
InChIInChI=1S/C21H27ClFN5O3/c1-29-14-10-21(4-2-6-28(21)12-14)13-31-20-25-17-15(11-24-18(22)16(17)23)19(26-20)27-5-3-8-30-9-7-27/h11,14H,2-10,12-13H2,1H3/t14-,21+/m1/s1
InChIKeyKSDVKXPCFHDFSL-SZNDQCEHSA-N
MW451.93 g/mol
LogP2.68
Rot. Bonds5

About 4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane

4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane (PubChem CID 176594058) has the molecular formula C21H27ClFN5O3 and a molecular weight of 451.93 g/mol. Its IUPAC name is 4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
PubChem CID176594058
Molecular FormulaC21H27ClFN5O3
Molecular Weight451.93 g/mol
Exact Mass451.18
IUPAC Name4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
SMILESCO[C@H]1CN2CCC[C@@]2(COc2nc(N3CCCOCC3)c3cnc(Cl)c(F)c3n2)C1
InChIInChI=1S/C21H27ClFN5O3/c1-29-14-10-21(4-2-6-28(21)12-14)13-31-20-25-17-15(11-24-18(22)16(17)23)19(26-20)27-5-3-8-30-9-7-27/h11,14H,2-10,12-13H2,1H3/t14-,21+/m1/s1
InChIKeyKSDVKXPCFHDFSL-SZNDQCEHSA-N
XLogP2.68
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane with MolForge

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Related Compounds

9-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane
CID 167468565
4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
CID 176594350
(3S)-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 171783300
2-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
CID 176594071
(1R,5R,6R)-3-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
CID 170714978
1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile
CID 167468791
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167583654
7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[1-(methoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine
CID 175977793
7-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one
CID 164534445
tert-butyl (2S,6R)-4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 176863249
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645519
6-chloro-5-ethynyl-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 175857316

Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?
The IUPAC name of 4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane (CID 176594058) is 4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?
The canonical SMILES for 4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane is CO[C@H]1CN2CCC[C@@]2(COc2nc(N3CCCOCC3)c3cnc(Cl)c(F)c3n2)C1.
What is the InChIKey of 4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?
The InChIKey is KSDVKXPCFHDFSL-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H27ClFN5O3/c1-29-14-10-21(4-2-6-28(21)12-14)13-31-20-25-17-15(11-24-18(22)16(17)23)19(26-20)27-5-3-8-30-9-7-27/h11,14H,2-10,12-13H2,1H3/t14-,21+/m1/s1.
What are the key properties of 4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?
4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane has a molecular weight of 451.93 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane is sourced from PubChem (CID 176594058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).