7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one

C27H22F2N4O2 — CID 170618902

IUPAC7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESC#Cc1cccc2cccc(-c3ncc4c(=O)[nH]c(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
InChIInChI=1S/C27H22F2N4O2/c1-2-16-6-3-7-17-8-4-9-19(21(16)17)23-22(29)24-20(13-30-23)25(34)32-26(31-24)35-15-27-10-5-11-33(27)14-18(28)12-27/h1,3-4,6-9,13,18H,5,10-12,14-15H2,(H,31,32,34)/t18?,27-/m0/s1
InChIKeyQRWCMWDXCVGZLQ-UEEDVJNSSA-N
MW472.50 g/mol
LogP4.21
Rot. Bonds4

About 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one

7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 170618902) has the molecular formula C27H22F2N4O2 and a molecular weight of 472.50 g/mol. Its IUPAC name is 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID170618902
Molecular FormulaC27H22F2N4O2
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESC#Cc1cccc2cccc(-c3ncc4c(=O)[nH]c(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
InChIInChI=1S/C27H22F2N4O2/c1-2-16-6-3-7-17-8-4-9-19(21(16)17)23-22(29)24-20(13-30-23)25(34)32-26(31-24)35-15-27-10-5-11-33(27)14-18(28)12-27/h1,3-4,6-9,13,18H,5,10-12,14-15H2,(H,31,32,34)/t18?,27-/m0/s1
InChIKeyQRWCMWDXCVGZLQ-UEEDVJNSSA-N
XLogP4.21
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 170939576
7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 164510780
7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine
CID 174198419
5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine
CID 170967405
7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 171731469
4-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 170439023
7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine
CID 170619004
7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 171613565
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
(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
tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 171613512
2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
CID 174198380

Frequently Asked Questions

What is the IUPAC name of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one (CID 170618902) is 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one is C#Cc1cccc2cccc(-c3ncc4c(=O)[nH]c(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12.
What is the InChIKey of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QRWCMWDXCVGZLQ-UEEDVJNSSA-N. The full InChI is InChI=1S/C27H22F2N4O2/c1-2-16-6-3-7-17-8-4-9-19(21(16)17)23-22(29)24-20(13-30-23)25(34)32-26(31-24)35-15-27-10-5-11-33(27)14-18(28)12-27/h1,3-4,6-9,13,18H,5,10-12,14-15H2,(H,31,32,34)/t18?,27-/m0/s1.
What are the key properties of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one?
7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 472.50 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 170618902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).