CID 176580894

C26H35FN6O3S2 — CID 176580894

IUPAC—
SMILESCC.NCCNCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.SS
InChIInChI=1S/C24H27FN6O3.C2H6.H2S2/c25-20-6-5-16(14-21-17-3-1-2-4-18(17)23(33)29-28-21)13-19(20)24(34)31-11-9-30(10-12-31)22(32)15-27-8-7-26;2*1-2/h1-6,13,27H,7-12,14-15,26H2,(H,29,33);1-2H3;1-2H
InChIKeyPTLNCJZCVIFXSZ-UHFFFAOYSA-N
MW562.74 g/mol
LogP2.27
Rot. Bonds7

About CID 176580894

CID 176580894 (PubChem CID 176580894) has the molecular formula C26H35FN6O3S2 and a molecular weight of 562.74 g/mol.

Molecular Properties

Compound NameCID 176580894
PubChem CID176580894
Molecular FormulaC26H35FN6O3S2
Molecular Weight562.74 g/mol
Exact Mass562.22
IUPAC Name—
SMILESCC.NCCNCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.SS
InChIInChI=1S/C24H27FN6O3.C2H6.H2S2/c25-20-6-5-16(14-21-17-3-1-2-4-18(17)23(33)29-28-21)13-19(20)24(34)31-11-9-30(10-12-31)22(32)15-27-8-7-26;2*1-2/h1-6,13,27H,7-12,14-15,26H2,(H,29,33);1-2H3;1-2H
InChIKeyPTLNCJZCVIFXSZ-UHFFFAOYSA-N
XLogP2.27
TPSA124.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate
CID 176578546
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
N-(2-acetamidoethyl)-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanamide
CID 129147553
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide
CID 176581559
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
tert-butyl N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 155516995
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297
4-[[4-fluoro-3-[4-[3-(3-iodophenyl)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 118905690

Frequently Asked Questions

What is the IUPAC name of CID 176580894?
The IUPAC name of CID 176580894 (CID 176580894) is not available.
What is the SMILES notation for CID 176580894?
The canonical SMILES for CID 176580894 is CC.NCCNCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.SS.
What is the InChIKey of CID 176580894?
The InChIKey is PTLNCJZCVIFXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3.C2H6.H2S2/c25-20-6-5-16(14-21-17-3-1-2-4-18(17)23(33)29-28-21)13-19(20)24(34)31-11-9-30(10-12-31)22(32)15-27-8-7-26;2*1-2/h1-6,13,27H,7-12,14-15,26H2,(H,29,33);1-2H3;1-2H.
What are the key properties of CID 176580894?
CID 176580894 has a molecular weight of 562.74 g/mol, XLogP of 2.27, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176580894 is sourced from PubChem (CID 176580894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).