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

C37H38F2N8O3 — CID 164534577

IUPAC[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc2n(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2)N1CCOCC1
InChIInChI=1S/C37H38F2N8O3/c38-28-9-2-7-24-6-1-8-26(30(24)28)32-31(39)33-27(21-40-32)34(42-36(41-33)50-23-37-10-3-13-46(37)14-4-11-37)45-12-5-15-47-25(22-45)20-29(43-47)35(48)44-16-18-49-19-17-44/h1-2,6-9,20-21H,3-5,10-19,22-23H2
InChIKeyZUVVPMPGCDVYIY-UHFFFAOYSA-N
MW680.76 g/mol
LogP5.21
Rot. Bonds6

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

[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone (PubChem CID 164534577) has the molecular formula C37H38F2N8O3 and a molecular weight of 680.76 g/mol. Its IUPAC name is [5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone
PubChem CID164534577
Molecular FormulaC37H38F2N8O3
Molecular Weight680.76 g/mol
Exact Mass680.30
IUPAC Name[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc2n(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2)N1CCOCC1
InChIInChI=1S/C37H38F2N8O3/c38-28-9-2-7-24-6-1-8-26(30(24)28)32-31(39)33-27(21-40-32)34(42-36(41-33)50-23-37-10-3-13-46(37)14-4-11-37)45-12-5-15-47-25(22-45)20-29(43-47)35(48)44-16-18-49-19-17-44/h1-2,6-9,20-21H,3-5,10-19,22-23H2
InChIKeyZUVVPMPGCDVYIY-UHFFFAOYSA-N
XLogP5.21
TPSA101.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone (CID 164534577) is [5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone is O=C(c1cc2n(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2)N1CCOCC1.
What is the InChIKey of [5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is ZUVVPMPGCDVYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N8O3/c38-28-9-2-7-24-6-1-8-26(30(24)28)32-31(39)33-27(21-40-32)34(42-36(41-33)50-23-37-10-3-13-46(37)14-4-11-37)45-12-5-15-47-25(22-45)20-29(43-47)35(48)44-16-18-49-19-17-44/h1-2,6-9,20-21H,3-5,10-19,22-23H2.
What are the key properties of [5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone?
[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 680.76 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 164534577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).