tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate

C49H63Cl2F2N7O8 — CID 159450888

IUPACtert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(=O)Nc1cc(Cl)ccc1OCC(=O)N1C2CN(Cc3ccc(F)cc3)CC1CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CC2CN(Cc3ccc(F)cc3)CC(C1)N2CC(=O)CCl
InChIInChI=1S/C28H34ClFN4O5.C21H29ClFN3O3/c1-18(35)31-24-11-20(29)7-10-25(24)38-17-26(36)34-22-13-32(12-19-5-8-21(30)9-6-19)14-23(34)16-33(15-22)27(37)39-28(2,3)4;1-21(2,3)29-20(28)25-12-17-10-24(9-15-4-6-16(23)7-5-15)11-18(13-25)26(17)14-19(27)8-22/h5-11,22-23H,12-17H2,1-4H3,(H,31,35);4-7,17-18H,8-14H2,1-3H3
InChIKeyLTJAEMAHCKTKLS-UHFFFAOYSA-N
MW986.99 g/mol
LogP6.89
Rot. Bonds11

About tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 159450888) has the molecular formula C49H63Cl2F2N7O8 and a molecular weight of 986.99 g/mol. Its IUPAC name is tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID159450888
Molecular FormulaC49H63Cl2F2N7O8
Molecular Weight986.99 g/mol
Exact Mass985.41
IUPAC Nametert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(=O)Nc1cc(Cl)ccc1OCC(=O)N1C2CN(Cc3ccc(F)cc3)CC1CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CC2CN(Cc3ccc(F)cc3)CC(C1)N2CC(=O)CCl
InChIInChI=1S/C28H34ClFN4O5.C21H29ClFN3O3/c1-18(35)31-24-11-20(29)7-10-25(24)38-17-26(36)34-22-13-32(12-19-5-8-21(30)9-6-19)14-23(34)16-33(15-22)27(37)39-28(2,3)4;1-21(2,3)29-20(28)25-12-17-10-24(9-15-4-6-16(23)7-5-15)11-18(13-25)26(17)14-19(27)8-22/h5-11,22-23H,12-17H2,1-4H3,(H,31,35);4-7,17-18H,8-14H2,1-3H3
InChIKeyLTJAEMAHCKTKLS-UHFFFAOYSA-N
XLogP6.89
TPSA144.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.99
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 69367903
N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide
CID 58946895
tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 58946742
N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865
N-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]propanamide
CID 54152989
N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide
CID 69104859
7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 154373294
N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]phenyl]-2-methoxyacetamide
CID 163646123
9-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 141162682
2-[carbamoyl(methyl)amino]-N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263874
tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate
CID 58946737
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate (CID 159450888) is tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate is CC(=O)Nc1cc(Cl)ccc1OCC(=O)N1C2CN(Cc3ccc(F)cc3)CC1CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CC2CN(Cc3ccc(F)cc3)CC(C1)N2CC(=O)CCl.
What is the InChIKey of tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is LTJAEMAHCKTKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN4O5.C21H29ClFN3O3/c1-18(35)31-24-11-20(29)7-10-25(24)38-17-26(36)34-22-13-32(12-19-5-8-21(30)9-6-19)14-23(34)16-33(15-22)27(37)39-28(2,3)4;1-21(2,3)29-20(28)25-12-17-10-24(9-15-4-6-16(23)7-5-15)11-18(13-25)26(17)14-19(27)8-22/h5-11,22-23H,12-17H2,1-4H3,(H,31,35);4-7,17-18H,8-14H2,1-3H3.
What are the key properties of tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 986.99 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-(2-acetamido-4-chlorophenoxy)acetyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate;tert-butyl 9-(3-chloro-2-oxopropyl)-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 159450888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).