N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

C20H18ClF2IN4OS — CID 138568060

IUPACN-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESNCC(Cc1cccc(F)c1)NC(=O)c1cc2c(s1)C(F)(I)CCn1ncc(Cl)c1-2
InChIInChI=1S/C20H18ClF2IN4OS/c21-15-10-26-28-5-4-20(23,24)18-14(17(15)28)8-16(30-18)19(29)27-13(9-25)7-11-2-1-3-12(22)6-11/h1-3,6,8,10,13H,4-5,7,9,25H2,(H,27,29)
InChIKeyCZKAMSFFWRDMBB-UHFFFAOYSA-N
MW562.81 g/mol
LogP4.66
Rot. Bonds5

About N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (PubChem CID 138568060) has the molecular formula C20H18ClF2IN4OS and a molecular weight of 562.81 g/mol. Its IUPAC name is N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
PubChem CID138568060
Molecular FormulaC20H18ClF2IN4OS
Molecular Weight562.81 g/mol
Exact Mass561.99
IUPAC NameN-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESNCC(Cc1cccc(F)c1)NC(=O)c1cc2c(s1)C(F)(I)CCn1ncc(Cl)c1-2
InChIInChI=1S/C20H18ClF2IN4OS/c21-15-10-26-28-5-4-20(23,24)18-14(17(15)28)8-16(30-18)19(29)27-13(9-25)7-11-2-1-3-12(22)6-11/h1-3,6,8,10,13H,4-5,7,9,25H2,(H,27,29)
InChIKeyCZKAMSFFWRDMBB-UHFFFAOYSA-N
XLogP4.66
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.81
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The IUPAC name of N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 138568060) is N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.
What is the SMILES notation for N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The canonical SMILES for N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is NCC(Cc1cccc(F)c1)NC(=O)c1cc2c(s1)C(F)(I)CCn1ncc(Cl)c1-2.
What is the InChIKey of N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The InChIKey is CZKAMSFFWRDMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2IN4OS/c21-15-10-26-28-5-4-20(23,24)18-14(17(15)28)8-16(30-18)19(29)27-13(9-25)7-11-2-1-3-12(22)6-11/h1-3,6,8,10,13H,4-5,7,9,25H2,(H,27,29).
What are the key properties of N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide has a molecular weight of 562.81 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is sourced from PubChem (CID 138568060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).