10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione

C32H35F2N9O3 — CID 164535168

IUPAC10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione
SMILESC=N/C(F)=c1/c(-c2nnc3c(N4CCCCC5(C4)NC(=O)NC5=O)nc(OCC45CCCN4CCC5)nc3c2F)ccc/c1=C/C
InChIInChI=1S/C32H35F2N9O3/c1-3-19-9-6-10-20(21(19)26(34)35-2)23-22(33)24-25(41-40-23)27(42-14-5-4-13-32(17-42)28(44)38-29(45)39-32)37-30(36-24)46-18-31-11-7-15-43(31)16-8-12-31/h3,6,9-10H,2,4-5,7-8,11-18H2,1H3,(H2,38,39,44,45)/b19-3-,26-21+
InChIKeyJYBVEPGDSSRCKO-QXVPUOBXSA-N
MW631.69 g/mol
LogP2.34
Rot. Bonds6

About 10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione

10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione (PubChem CID 164535168) has the molecular formula C32H35F2N9O3 and a molecular weight of 631.69 g/mol. Its IUPAC name is 10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione
PubChem CID164535168
Molecular FormulaC32H35F2N9O3
Molecular Weight631.69 g/mol
Exact Mass631.28
IUPAC Name10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione
SMILESC=N/C(F)=c1/c(-c2nnc3c(N4CCCCC5(C4)NC(=O)NC5=O)nc(OCC45CCCN4CCC5)nc3c2F)ccc/c1=C/C
InChIInChI=1S/C32H35F2N9O3/c1-3-19-9-6-10-20(21(19)26(34)35-2)23-22(33)24-25(41-40-23)27(42-14-5-4-13-32(17-42)28(44)38-29(45)39-32)37-30(36-24)46-18-31-11-7-15-43(31)16-8-12-31/h3,6,9-10H,2,4-5,7-8,11-18H2,1H3,(H2,38,39,44,45)/b19-3-,26-21+
InChIKeyJYBVEPGDSSRCKO-QXVPUOBXSA-N
XLogP2.34
TPSA137.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.69
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione?
The IUPAC name of 10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione (CID 164535168) is 10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione.
What is the SMILES notation for 10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione?
The canonical SMILES for 10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione is C=N/C(F)=c1/c(-c2nnc3c(N4CCCCC5(C4)NC(=O)NC5=O)nc(OCC45CCCN4CCC5)nc3c2F)ccc/c1=C/C.
What is the InChIKey of 10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione?
The InChIKey is JYBVEPGDSSRCKO-QXVPUOBXSA-N. The full InChI is InChI=1S/C32H35F2N9O3/c1-3-19-9-6-10-20(21(19)26(34)35-2)23-22(33)24-25(41-40-23)27(42-14-5-4-13-32(17-42)28(44)38-29(45)39-32)37-30(36-24)46-18-31-11-7-15-43(31)16-8-12-31/h3,6,9-10H,2,4-5,7-8,11-18H2,1H3,(H2,38,39,44,45)/b19-3-,26-21+.
What are the key properties of 10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione?
10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione has a molecular weight of 631.69 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[(5Z,6Z)-5-ethylidene-6-[fluoro-(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-8-yl]-1,3,10-triazaspiro[4.6]undecane-2,4-dione is sourced from PubChem (CID 164535168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).