8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one

C24H29FN6O3S — CID 25119781

IUPAC8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCCN(C(=O)[C@@H]2CSCN2)CC1
InChIInChI=1S/C24H29FN6O3S/c25-18-5-4-15(12-19-21-16(3-1-6-26-21)22(32)29-28-19)11-17(18)23(33)30-7-2-8-31(10-9-30)24(34)20-13-35-14-27-20/h4-5,11,20,26-27H,1-3,6-10,12-14H2,(H,29,32)/t20-/m0/s1
InChIKeyFCWJHVSQJBDSEY-FQEVSTJZSA-N
MW500.60 g/mol
LogP1.19
Rot. Bonds4

About 8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one

8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (PubChem CID 25119781) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is 8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
PubChem CID25119781
Molecular FormulaC24H29FN6O3S
Molecular Weight500.60 g/mol
Exact Mass500.20
IUPAC Name8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCCN(C(=O)[C@@H]2CSCN2)CC1
InChIInChI=1S/C24H29FN6O3S/c25-18-5-4-15(12-19-21-16(3-1-6-26-21)22(32)29-28-19)11-17(18)23(33)30-7-2-8-31(10-9-30)24(34)20-13-35-14-27-20/h4-5,11,20,26-27H,1-3,6-10,12-14H2,(H,29,32)/t20-/m0/s1
InChIKeyFCWJHVSQJBDSEY-FQEVSTJZSA-N
XLogP1.19
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one with MolForge

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Related Compounds

8-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 69323817
ethyl 4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperazine-1-carboxylate
CID 69323501
1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide
CID 25122973
8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 69321881
N-[1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidin-4-yl]pyridine-2-carboxamide
CID 25118007
4-[[4-fluoro-3-[4-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 69319466
4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylic acid
CID 90851854
2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 25003643
tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate
CID 90907729
2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide
CID 25119425
N,N-diethyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide
CID 69320962
N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide
CID 25119071

Frequently Asked Questions

What is the IUPAC name of 8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (CID 25119781) is 8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one is O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCCN(C(=O)[C@@H]2CSCN2)CC1.
What is the InChIKey of 8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The InChIKey is FCWJHVSQJBDSEY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c25-18-5-4-15(12-19-21-16(3-1-6-26-21)22(32)29-28-19)11-17(18)23(33)30-7-2-8-31(10-9-30)24(34)20-13-35-14-27-20/h4-5,11,20,26-27H,1-3,6-10,12-14H2,(H,29,32)/t20-/m0/s1.
What are the key properties of 8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one has a molecular weight of 500.60 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-fluoro-3-[4-[(4R)-1,3-thiazolidine-4-carbonyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 25119781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).