8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine

C33H33F2N7O — CID 164535170

IUPAC8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine
SMILESCc1cc2n(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2
InChIInChI=1S/C33H33F2N7O/c1-21-17-23-19-40(13-6-16-42(23)39-21)31-25-18-36-29(24-9-2-7-22-8-3-10-26(34)27(22)24)28(35)30(25)37-32(38-31)43-20-33-11-4-14-41(33)15-5-12-33/h2-3,7-10,17-18H,4-6,11-16,19-20H2,1H3
InChIKeyZSGZLRKEOMGRFA-UHFFFAOYSA-N
MW581.67 g/mol
LogP6.05
Rot. Bonds5

About 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine

8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine (PubChem CID 164535170) has the molecular formula C33H33F2N7O and a molecular weight of 581.67 g/mol. Its IUPAC name is 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine
PubChem CID164535170
Molecular FormulaC33H33F2N7O
Molecular Weight581.67 g/mol
Exact Mass581.27
IUPAC Name8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine
SMILESCc1cc2n(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2
InChIInChI=1S/C33H33F2N7O/c1-21-17-23-19-40(13-6-16-42(23)39-21)31-25-18-36-29(24-9-2-7-22-8-3-10-26(34)27(22)24)28(35)30(25)37-32(38-31)43-20-33-11-4-14-41(33)15-5-12-33/h2-3,7-10,17-18H,4-6,11-16,19-20H2,1H3
InChIKeyZSGZLRKEOMGRFA-UHFFFAOYSA-N
XLogP6.05
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine?
The IUPAC name of 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine (CID 164535170) is 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine is Cc1cc2n(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2.
What is the InChIKey of 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine?
The InChIKey is ZSGZLRKEOMGRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O/c1-21-17-23-19-40(13-6-16-42(23)39-21)31-25-18-36-29(24-9-2-7-22-8-3-10-26(34)27(22)24)28(35)30(25)37-32(38-31)43-20-33-11-4-14-41(33)15-5-12-33/h2-3,7-10,17-18H,4-6,11-16,19-20H2,1H3.
What are the key properties of 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine?
8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine has a molecular weight of 581.67 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 164535170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).