N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde

C28H35FN6O7 — CID 143867155

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde
SMILESCOCC=O.O=C(NC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(=O)N1CCNCC1
InChIInChI=1S/C25H29FN6O5.C3H6O2/c26-17-3-1-15(2-4-17)13-28-20(34)18-19(33)22(36)32-14-16-5-7-25(8-6-16,24(32)29-18)30-21(35)23(37)31-11-9-27-10-12-31;1-5-3-2-4/h1-4,16,27,33H,5-14H2,(H,28,34)(H,30,35);2H,3H2,1H3
InChIKeyWEBNGQKYKLAFTB-UHFFFAOYSA-N
MW586.62 g/mol
LogP-0.20
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde

N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde (PubChem CID 143867155) has the molecular formula C28H35FN6O7 and a molecular weight of 586.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde
PubChem CID143867155
Molecular FormulaC28H35FN6O7
Molecular Weight586.62 g/mol
Exact Mass586.26
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde
SMILESCOCC=O.O=C(NC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(=O)N1CCNCC1
InChIInChI=1S/C25H29FN6O5.C3H6O2/c26-17-3-1-15(2-4-17)13-28-20(34)18-19(33)22(36)32-14-16-5-7-25(8-6-16,24(32)29-18)30-21(35)23(37)31-11-9-27-10-12-31;1-5-3-2-4/h1-4,16,27,33H,5-14H2,(H,28,34)(H,30,35);2H,3H2,1H3
InChIKeyWEBNGQKYKLAFTB-UHFFFAOYSA-N
XLogP-0.20
TPSA171.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide
CID 143867122
1-[[2-(diethylamino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 162667696
N-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 143867128
[4-[(4-fluorophenyl)methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-5-yl] methanesulfonate
CID 86661452
N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
CID 54684170
10-[2-(dimethylamino)-2-oxoethoxy]-10-ethyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxamide
CID 70970019
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-7,8-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54684172
N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
CID 90097920
9-amino-9-ethyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 66595225
N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 67977086
2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid
CID 54681971
methyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
CID 54681926

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde (CID 143867155) is N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde is COCC=O.O=C(NC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(=O)N1CCNCC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde?
The InChIKey is WEBNGQKYKLAFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O5.C3H6O2/c26-17-3-1-15(2-4-17)13-28-20(34)18-19(33)22(36)32-14-16-5-7-25(8-6-16,24(32)29-18)30-21(35)23(37)31-11-9-27-10-12-31;1-5-3-2-4/h1-4,16,27,33H,5-14H2,(H,28,34)(H,30,35);2H,3H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde?
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde has a molecular weight of 586.62 g/mol, XLogP of -0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde is sourced from PubChem (CID 143867155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).