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

C32H31F2N7O — CID 164534327

IUPAC8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine
SMILESFc1c(-c2cccc3cccc(F)c23)ncc2c(N3CCCn4nccc4C3)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C32H31F2N7O/c33-25-9-2-7-21-6-1-8-23(26(21)25)28-27(34)29-24(18-35-28)30(39-14-5-17-41-22(19-39)10-13-36-41)38-31(37-29)42-20-32-11-3-15-40(32)16-4-12-32/h1-2,6-10,13,18H,3-5,11-12,14-17,19-20H2
InChIKeyVUFDXXZPZKGHIG-UHFFFAOYSA-N
MW567.64 g/mol
LogP5.74
Rot. Bonds5

About 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(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-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine (PubChem CID 164534327) has the molecular formula C32H31F2N7O and a molecular weight of 567.64 g/mol. Its IUPAC name is 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(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-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine
PubChem CID164534327
Molecular FormulaC32H31F2N7O
Molecular Weight567.64 g/mol
Exact Mass567.26
IUPAC Name8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine
SMILESFc1c(-c2cccc3cccc(F)c23)ncc2c(N3CCCn4nccc4C3)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C32H31F2N7O/c33-25-9-2-7-21-6-1-8-23(26(21)25)28-27(34)29-24(18-35-28)30(39-14-5-17-41-22(19-39)10-13-36-41)38-31(37-29)42-20-32-11-3-15-40(32)16-4-12-32/h1-2,6-10,13,18H,3-5,11-12,14-17,19-20H2
InChIKeyVUFDXXZPZKGHIG-UHFFFAOYSA-N
XLogP5.74
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 55.74
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-(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-(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-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine (CID 164534327) is 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(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-(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-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine is Fc1c(-c2cccc3cccc(F)c23)ncc2c(N3CCCn4nccc4C3)nc(OCC34CCCN3CCC4)nc12.
What is the InChIKey of 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine?
The InChIKey is VUFDXXZPZKGHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O/c33-25-9-2-7-21-6-1-8-23(26(21)25)28-27(34)29-24(18-35-28)30(39-14-5-17-41-22(19-39)10-13-36-41)38-31(37-29)42-20-32-11-3-15-40(32)16-4-12-32/h1-2,6-10,13,18H,3-5,11-12,14-17,19-20H2.
What are the key properties of 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(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-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine has a molecular weight of 567.64 g/mol, XLogP of 5.74, 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-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 164534327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).