(7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

About (7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 140643580) has the molecular formula C36H41FN8O7S and a molecular weight of 748.84 g/mol. Its IUPAC name is (7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	140643580
Molecular Formula	C36H41FN8O7S
Molecular Weight	748.84 g/mol
Exact Mass	748.28
IUPAC Name	(7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	Cc1cnc(C(=O)NC2CCCCC/C=C\C3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4nc5c(F)cccc5nc4C)CN3C2=O)cn1
InChI	InChI=1S/C36H41FN8O7S/c1-20-17-39-28(18-38-20)31(46)41-27-11-7-5-3-4-6-9-22-16-36(22,35(49)44-53(50,51)24-13-14-24)43-32(47)29-15-23(19-45(29)34(27)48)52-33-21(2)40-26-12-8-10-25(37)30(26)42-33/h6,8-10,12,17-18,22-24,27,29H,3-5,7,11,13-16,19H2,1-2H3,(H,41,46)(H,43,47)(H,44,49)/b9-6-
InChIKey	HGABPBULMZCSCZ-TWGQIWQCSA-N
XLogP	2.33
TPSA	202.54 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.84
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 140643580) is (7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1cnc(C(=O)NC2CCCCC/C=C\C3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4nc5c(F)cccc5nc4C)CN3C2=O)cn1.

What is the InChIKey of (7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is HGABPBULMZCSCZ-TWGQIWQCSA-N. The full InChI is InChI=1S/C36H41FN8O7S/c1-20-17-39-28(18-38-20)31(46)41-27-11-7-5-3-4-6-9-22-16-36(22,35(49)44-53(50,51)24-13-14-24)43-32(47)29-15-23(19-45(29)34(27)48)52-33-21(2)40-26-12-8-10-25(37)30(26)42-33/h6,8-10,12,17-18,22-24,27,29H,3-5,7,11,13-16,19H2,1-2H3,(H,41,46)(H,43,47)(H,44,49)/b9-6-.

What are the key properties of (7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 748.84 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 140643580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).