2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid

C26H33FN4O4 — CID 69308606

IUPAC2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CCCN1C(=O)O
InChIInChI=1S/C26H33FN4O4/c1-26(2,3)22-15-30(11-6-12-31(22)25(34)35)24(33)19-13-16(9-10-20(19)27)14-21-17-7-4-5-8-18(17)23(32)29-28-21/h9-10,13,22H,4-8,11-12,14-15H2,1-3H3,(H,29,32)(H,34,35)
InChIKeyHJNCYWRLCOQSFS-UHFFFAOYSA-N
MW484.57 g/mol
LogP3.62
Rot. Bonds3

About 2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid

2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid (PubChem CID 69308606) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid
PubChem CID69308606
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC Name2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CCCN1C(=O)O
InChIInChI=1S/C26H33FN4O4/c1-26(2,3)22-15-30(11-6-12-31(22)25(34)35)24(33)19-13-16(9-10-20(19)27)14-21-17-7-4-5-8-18(17)23(32)29-28-21/h9-10,13,22H,4-8,11-12,14-15H2,1-3H3,(H,29,32)(H,34,35)
InChIKeyHJNCYWRLCOQSFS-UHFFFAOYSA-N
XLogP3.62
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylic acid
CID 90851854
4-[[4-fluoro-3-[4-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 69319466
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
4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 25151492
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
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
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
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
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
3-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475
1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid
CID 171925173
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid (CID 69308606) is 2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid is CC(C)(C)C1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid?
The InChIKey is HJNCYWRLCOQSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4/c1-26(2,3)22-15-30(11-6-12-31(22)25(34)35)24(33)19-13-16(9-10-20(19)27)14-21-17-7-4-5-8-18(17)23(32)29-28-21/h9-10,13,22H,4-8,11-12,14-15H2,1-3H3,(H,29,32)(H,34,35).
What are the key properties of 2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid?
2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid has a molecular weight of 484.57 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 69308606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).