4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane

C34H36F3N5O2 — CID 176951522

IUPAC4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane
SMILESC#C/C(=C(/C)F)c1c(C)cccc1-c1ncc2c(N3CCOCC(C)C3)nc(OC[C@@]34CCCN3C/C(=C/F)C4)nc2c1F
InChIInChI=1S/C34H36F3N5O2/c1-5-25(23(4)36)28-22(3)8-6-9-26(28)30-29(37)31-27(16-38-30)32(41-12-13-43-19-21(2)17-41)40-33(39-31)44-20-34-10-7-11-42(34)18-24(14-34)15-35/h1,6,8-9,15-16,21H,7,10-14,17-20H2,2-4H3/b24-15+,25-23+/t21?,34-/m0/s1
InChIKeyFCIYRWYSHGRITC-JUQUIICTSA-N
MW603.69 g/mol
LogP6.42
Rot. Bonds6

About 4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane

4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane (PubChem CID 176951522) has the molecular formula C34H36F3N5O2 and a molecular weight of 603.69 g/mol. Its IUPAC name is 4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane
PubChem CID176951522
Molecular FormulaC34H36F3N5O2
Molecular Weight603.69 g/mol
Exact Mass603.28
IUPAC Name4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane
SMILESC#C/C(=C(/C)F)c1c(C)cccc1-c1ncc2c(N3CCOCC(C)C3)nc(OC[C@@]34CCCN3C/C(=C/F)C4)nc2c1F
InChIInChI=1S/C34H36F3N5O2/c1-5-25(23(4)36)28-22(3)8-6-9-26(28)30-29(37)31-27(16-38-30)32(41-12-13-43-19-21(2)17-41)40-33(39-31)44-20-34-10-7-11-42(34)18-24(14-34)15-35/h1,6,8-9,15-16,21H,7,10-14,17-20H2,2-4H3/b24-15+,25-23+/t21?,34-/m0/s1
InChIKeyFCIYRWYSHGRITC-JUQUIICTSA-N
XLogP6.42
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 172637176
2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethyl formate
CID 177326441
4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-amine
CID 177060934
2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile
CID 164922257
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(6Z)-6-ethylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 164922649
(3aS,6aR)-5-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 164534533
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184161
(3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol
CID 164534587
4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-[(1S,2R)-2-methylcyclopropyl]phenyl]pyrido[4,3-d]pyrimidine
CID 167609826
3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methylphenyl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 175889352
4-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170956387
4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methoxyphenyl)pyrido[4,3-d]pyrimidine
CID 167596151

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane?
The IUPAC name of 4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane (CID 176951522) is 4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane?
The canonical SMILES for 4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane is C#C/C(=C(/C)F)c1c(C)cccc1-c1ncc2c(N3CCOCC(C)C3)nc(OC[C@@]34CCCN3C/C(=C/F)C4)nc2c1F.
What is the InChIKey of 4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane?
The InChIKey is FCIYRWYSHGRITC-JUQUIICTSA-N. The full InChI is InChI=1S/C34H36F3N5O2/c1-5-25(23(4)36)28-22(3)8-6-9-26(28)30-29(37)31-27(16-38-30)32(41-12-13-43-19-21(2)17-41)40-33(39-31)44-20-34-10-7-11-42(34)18-24(14-34)15-35/h1,6,8-9,15-16,21H,7,10-14,17-20H2,2-4H3/b24-15+,25-23+/t21?,34-/m0/s1.
What are the key properties of 4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane?
4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane has a molecular weight of 603.69 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane is sourced from PubChem (CID 176951522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).