N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

C19H21BrFIN4O2S — CID 138568183

IUPACN-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESC/C(=C\C=C(\I)CF)C[C@@H](CN)NC(=O)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIInChI=1S/C19H21BrFIN4O2S/c1-11(2-3-12(22)8-21)6-13(9-23)25-18(27)16-7-14-17-15(20)10-24-26(17)4-5-28-19(14)29-16/h2-3,7,10,13H,4-6,8-9,23H2,1H3,(H,25,27)/b11-2+,12-3+/t13-/m0/s1
InChIKeyCSNBUHOORKJFBS-JWMCWDQESA-N
MW595.28 g/mol
LogP4.45
Rot. Bonds7

About N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (PubChem CID 138568183) has the molecular formula C19H21BrFIN4O2S and a molecular weight of 595.28 g/mol. Its IUPAC name is N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

Molecular Properties

Compound NameN-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
PubChem CID138568183
Molecular FormulaC19H21BrFIN4O2S
Molecular Weight595.28 g/mol
Exact Mass593.96
IUPAC NameN-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESC/C(=C\C=C(\I)CF)C[C@@H](CN)NC(=O)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIInChI=1S/C19H21BrFIN4O2S/c1-11(2-3-12(22)8-21)6-13(9-23)25-18(27)16-7-14-17-15(20)10-24-26(17)4-5-28-19(14)29-16/h2-3,7,10,13H,4-6,8-9,23H2,1H3,(H,25,27)/b11-2+,12-3+/t13-/m0/s1
InChIKeyCSNBUHOORKJFBS-JWMCWDQESA-N
XLogP4.45
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.28
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The IUPAC name of N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 138568183) is N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-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-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The canonical SMILES for N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is C/C(=C\C=C(\I)CF)C[C@@H](CN)NC(=O)c1cc2c(s1)OCCn1ncc(Br)c1-2.
What is the InChIKey of N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The InChIKey is CSNBUHOORKJFBS-JWMCWDQESA-N. The full InChI is InChI=1S/C19H21BrFIN4O2S/c1-11(2-3-12(22)8-21)6-13(9-23)25-18(27)16-7-14-17-15(20)10-24-26(17)4-5-28-19(14)29-16/h2-3,7,10,13H,4-6,8-9,23H2,1H3,(H,25,27)/b11-2+,12-3+/t13-/m0/s1.
What are the key properties of N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide has a molecular weight of 595.28 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is sourced from PubChem (CID 138568183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).