2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid

C20H19ClF3N3O3 — CID 53491566

IUPAC2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18ClN3O.C2HF3O2/c19-12-1-2-13-14(8-12)22-15-6-9-3-10(7-16(20)23)5-11(4-9)17(15)18(13)21;3-2(4,5)1(6)7/h1-3,8-9,11H,4-7H2,(H2,20,23)(H2,21,22);(H,6,7)
InChIKeyBNKKBYFUHCMFHG-UHFFFAOYSA-N
MW441.84 g/mol
LogP3.96
Rot. Bonds2

About 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid

2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 53491566) has the molecular formula C20H19ClF3N3O3 and a molecular weight of 441.84 g/mol. Its IUPAC name is 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID53491566
Molecular FormulaC20H19ClF3N3O3
Molecular Weight441.84 g/mol
Exact Mass441.11
IUPAC Name2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18ClN3O.C2HF3O2/c19-12-1-2-13-14(8-12)22-15-6-9-3-10(7-16(20)23)5-11(4-9)17(15)18(13)21;3-2(4,5)1(6)7/h1-3,8-9,11H,4-7H2,(H2,20,23)(H2,21,22);(H,6,7)
InChIKeyBNKKBYFUHCMFHG-UHFFFAOYSA-N
XLogP3.96
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

7-chloro-15-(1,2,3-triazabicyclo[1.1.0]butan-4-ylmethyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 118233271
[1-[2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)ethyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate
CID 71237046
3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile
CID 53491545
(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;hydrochloride
CID 54608866
(1S,13S)-6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 838971
ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane
CID 161227698
(1R,13R)-15-(4-azidobutyl)-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 71527362
methyl 1-[4-[(1R,13R)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]butyl]triazole-4-carboxylate
CID 71527363
7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 89397918
[2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid
CID 118085209
15-[4-[4-[4-[2-(2-benzyl-4,5-dimethoxyphenyl)ethylamino]butyl]triazol-1-yl]butyl]-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 71241691
9-amino-6-chloro-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol;(Z)-but-2-enedioic acid
CID 70348235

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid (CID 53491566) is 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid is NC(=O)CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is BNKKBYFUHCMFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O.C2HF3O2/c19-12-1-2-13-14(8-12)22-15-6-9-3-10(7-16(20)23)5-11(4-9)17(15)18(13)21;3-2(4,5)1(6)7/h1-3,8-9,11H,4-7H2,(H2,20,23)(H2,21,22);(H,6,7).
What are the key properties of 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid?
2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 441.84 g/mol, XLogP of 3.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53491566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).