tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride

C48H60Cl2F2N8O6 — CID 159637931

IUPACtert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride
SMILESCC(C)(C)OC(=O)N1CCN(c2c(F)ccc(NCc3ccccc3)c2CN)CC1.CC(C)(C)OC(=O)N1CCN(c2c(F)ccc3c2CNC(=O)N3Cc2ccccc2)CC1.O=C(Cl)Cl
InChIInChI=1S/C24H29FN4O3.C23H31FN4O2.CCl2O/c1-24(2,3)32-23(31)28-13-11-27(12-14-28)21-18-15-26-22(30)29(20(18)10-9-19(21)25)16-17-7-5-4-6-8-17;1-23(2,3)30-22(29)28-13-11-27(12-14-28)21-18(15-25)20(10-9-19(21)24)26-16-17-7-5-4-6-8-17;2-1(3)4/h4-10H,11-16H2,1-3H3,(H,26,30);4-10,26H,11-16,25H2,1-3H3;
InChIKeyMPZBHBAKNPERBZ-UHFFFAOYSA-N
MW953.96 g/mol
LogP9.65
Rot. Bonds8

About tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride

tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride (PubChem CID 159637931) has the molecular formula C48H60Cl2F2N8O6 and a molecular weight of 953.96 g/mol. Its IUPAC name is tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride.

Molecular Properties

Compound Nametert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride
PubChem CID159637931
Molecular FormulaC48H60Cl2F2N8O6
Molecular Weight953.96 g/mol
Exact Mass952.40
IUPAC Nametert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride
SMILESCC(C)(C)OC(=O)N1CCN(c2c(F)ccc(NCc3ccccc3)c2CN)CC1.CC(C)(C)OC(=O)N1CCN(c2c(F)ccc3c2CNC(=O)N3Cc2ccccc2)CC1.O=C(Cl)Cl
InChIInChI=1S/C24H29FN4O3.C23H31FN4O2.CCl2O/c1-24(2,3)32-23(31)28-13-11-27(12-14-28)21-18-15-26-22(30)29(20(18)10-9-19(21)25)16-17-7-5-4-6-8-17;1-23(2,3)30-22(29)28-13-11-27(12-14-28)21-18(15-25)20(10-9-19(21)24)26-16-17-7-5-4-6-8-17;2-1(3)4/h4-10H,11-16H2,1-3H3,(H,26,30);4-10,26H,11-16,25H2,1-3H3;
InChIKeyMPZBHBAKNPERBZ-UHFFFAOYSA-N
XLogP9.65
TPSA153.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.96
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate
CID 69114931
tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115564
tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115650
tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate
CID 159067716
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate
CID 159168289
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride?
The IUPAC name of tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride (CID 159637931) is tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride.
What is the SMILES notation for tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride?
The canonical SMILES for tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride is CC(C)(C)OC(=O)N1CCN(c2c(F)ccc(NCc3ccccc3)c2CN)CC1.CC(C)(C)OC(=O)N1CCN(c2c(F)ccc3c2CNC(=O)N3Cc2ccccc2)CC1.O=C(Cl)Cl.
What is the InChIKey of tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride?
The InChIKey is MPZBHBAKNPERBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3.C23H31FN4O2.CCl2O/c1-24(2,3)32-23(31)28-13-11-27(12-14-28)21-18-15-26-22(30)29(20(18)10-9-19(21)25)16-17-7-5-4-6-8-17;1-23(2,3)30-22(29)28-13-11-27(12-14-28)21-18(15-25)20(10-9-19(21)24)26-16-17-7-5-4-6-8-17;2-1(3)4/h4-10H,11-16H2,1-3H3,(H,26,30);4-10,26H,11-16,25H2,1-3H3;.
What are the key properties of tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride?
tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride has a molecular weight of 953.96 g/mol, XLogP of 9.65, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride is sourced from PubChem (CID 159637931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).