7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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

C40H42F3N5O5 — CID 177062834

IUPAC7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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
SMILESO=c1[nH]c(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cc(OCc4ccccc4)cc4ccc(F)c(OCCO[C@@H]5CCCCNC5)c34)ncc12
InChIInChI=1S/C40H42F3N5O5/c41-27-19-40(12-6-14-48(40)22-27)24-53-39-46-36-31(38(49)47-39)21-45-35(34(36)43)30-18-29(52-23-25-7-2-1-3-8-25)17-26-10-11-32(42)37(33(26)30)51-16-15-50-28-9-4-5-13-44-20-28/h1-3,7-8,10-11,17-18,21,27-28,44H,4-6,9,12-16,19-20,22-24H2,(H,46,47,49)/t27-,28-,40+/m1/s1
InChIKeyFCSYFMQHESIDBR-XZEIMGSPSA-N
MW729.80 g/mol
LogP6.49
Rot. Bonds12

About 7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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

7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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 (PubChem CID 177062834) has the molecular formula C40H42F3N5O5 and a molecular weight of 729.80 g/mol. Its IUPAC name is 7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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.

Molecular Properties

Compound Name7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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
PubChem CID177062834
Molecular FormulaC40H42F3N5O5
Molecular Weight729.80 g/mol
Exact Mass729.31
IUPAC Name7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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
SMILESO=c1[nH]c(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cc(OCc4ccccc4)cc4ccc(F)c(OCCO[C@@H]5CCCCNC5)c34)ncc12
InChIInChI=1S/C40H42F3N5O5/c41-27-19-40(12-6-14-48(40)22-27)24-53-39-46-36-31(38(49)47-39)21-45-35(34(36)43)30-18-29(52-23-25-7-2-1-3-8-25)17-26-10-11-32(42)37(33(26)30)51-16-15-50-28-9-4-5-13-44-20-28/h1-3,7-8,10-11,17-18,21,27-28,44H,4-6,9,12-16,19-20,22-24H2,(H,46,47,49)/t27-,28-,40+/m1/s1
InChIKeyFCSYFMQHESIDBR-XZEIMGSPSA-N
XLogP6.49
TPSA110.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.80
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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 with MolForge

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Related Compounds

7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 167468581
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
8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-7-(3-phenylmethoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine;8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxy-7-(3-phenylmethoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 169184700
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
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
7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
CID 171613429
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
ethyl 2-[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]acetate
CID 171798804
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
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
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170439123
4-[4-(4,7-diazaspiro[2.5]octan-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 176855072

Frequently Asked Questions

What is the IUPAC name of 7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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?
The IUPAC name of 7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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 177062834) is 7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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.
What is the SMILES notation for 7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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?
The canonical SMILES for 7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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 is O=c1[nH]c(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cc(OCc4ccccc4)cc4ccc(F)c(OCCO[C@@H]5CCCCNC5)c34)ncc12.
What is the InChIKey of 7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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?
The InChIKey is FCSYFMQHESIDBR-XZEIMGSPSA-N. The full InChI is InChI=1S/C40H42F3N5O5/c41-27-19-40(12-6-14-48(40)22-27)24-53-39-46-36-31(38(49)47-39)21-45-35(34(36)43)30-18-29(52-23-25-7-2-1-3-8-25)17-26-10-11-32(42)37(33(26)30)51-16-15-50-28-9-4-5-13-44-20-28/h1-3,7-8,10-11,17-18,21,27-28,44H,4-6,9,12-16,19-20,22-24H2,(H,46,47,49)/t27-,28-,40+/m1/s1.
What are the key properties of 7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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?
7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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 has a molecular weight of 729.80 g/mol, XLogP of 6.49, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-[2-[(3R)-azepan-3-yl]oxyethoxy]-7-fluoro-3-phenylmethoxynaphthalen-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 is sourced from PubChem (CID 177062834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).