4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one

C33H38FN7O4 — CID 175812568

About 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one (PubChem CID 175812568) has the molecular formula C33H38FN7O4 and a molecular weight of 617.72 g/mol. Its IUPAC name is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one.

Molecular Properties

• Compound Name: 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
• PubChem CID: 175812568
• Molecular Formula: C33H38FN7O4
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.31
• IUPAC Name: 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
• SMILES: [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnn(-c3cc(O)cc4ccc(F)c(CC)c34)c(=O)c2n1)C1(CN2CCOCC2)CC1
• InChI: InChI=1S/C33H38FN7O4/c1-2-24-26(34)6-3-20-13-23(42)14-27(28(20)24)41-31(43)29-25(15-35-41)30(40-16-21-4-5-22(17-40)36-21)38-32(37-29)45-19-33(7-8-33)18-39-9-11-44-12-10-39/h3,6,13-15,21-22,36,42H,2,4-5,7-12,16-19H2,1H3/t21-,22+/i19D2
• InChIKey: SKAMBIGUKRATFM-SPBUFPPTSA-N
• XLogP: 3.17
• TPSA: 117.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one?

The IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one (CID 175812568) is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one.

What is the SMILES notation for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one?

The canonical SMILES for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one is [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnn(-c3cc(O)cc4ccc(F)c(CC)c34)c(=O)c2n1)C1(CN2CCOCC2)CC1.

What is the InChIKey of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one?

The InChIKey is SKAMBIGUKRATFM-SPBUFPPTSA-N. The full InChI is InChI=1S/C33H38FN7O4/c1-2-24-26(34)6-3-20-13-23(42)14-27(28(20)24)41-31(43)29-25(15-35-41)30(40-16-21-4-5-22(17-40)36-21)38-32(37-29)45-19-33(7-8-33)18-39-9-11-44-12-10-39/h3,6,13-15,21-22,36,42H,2,4-5,7-12,16-19H2,1H3/t21-,22+/i19D2.

What are the key properties of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one?

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one has a molecular weight of 617.72 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one is sourced from PubChem (CID 175812568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).