cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

About cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 24826977) has the molecular formula C42H46F2N6O8S and a molecular weight of 832.93 g/mol. Its IUPAC name is cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Name	cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID	24826977
Molecular Formula	C42H46F2N6O8S
Molecular Weight	832.93 g/mol
Exact Mass	832.31
IUPAC Name	cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILES	O=C(NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CC(n3ncc(-c4cccc(F)c4)c(-c4cccc(F)c4)c3=O)CN2C1=O)OC1CCC1
InChI	InChI=1S/C42H46F2N6O8S/c43-28-12-6-9-25(19-28)33-23-45-50(39(53)36(33)26-10-7-13-29(44)20-26)30-21-35-37(51)47-42(40(54)48-59(56,57)32-17-18-32)22-27(42)11-4-2-1-3-5-16-34(38(52)49(35)24-30)46-41(55)58-31-14-8-15-31/h4,6-7,9-13,19-20,23,27,30-32,34-35H,1-3,5,8,14-18,21-22,24H2,(H,46,55)(H,47,51)(H,48,54)/b11-4-/t27?,30?,34?,35-,42?/m0/s1
InChIKey	IRKVBHGQVYEFCV-UXVLOKPHSA-N
XLogP	4.65
TPSA	185.87 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	832.93
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 24826977) is cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is O=C(NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CC(n3ncc(-c4cccc(F)c4)c(-c4cccc(F)c4)c3=O)CN2C1=O)OC1CCC1.

What is the InChIKey of cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is IRKVBHGQVYEFCV-UXVLOKPHSA-N. The full InChI is InChI=1S/C42H46F2N6O8S/c43-28-12-6-9-25(19-28)33-23-45-50(39(53)36(33)26-10-7-13-29(44)20-26)30-21-35-37(51)47-42(40(54)48-59(56,57)32-17-18-32)22-27(42)11-4-2-1-3-5-16-34(38(52)49(35)24-30)46-41(55)58-31-14-8-15-31/h4,6-7,9-13,19-20,23,27,30-32,34-35H,1-3,5,8,14-18,21-22,24H2,(H,46,55)(H,47,51)(H,48,54)/b11-4-/t27?,30?,34?,35-,42?/m0/s1.

What are the key properties of cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 832.93 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[(1S,7Z)-18-[4,5-bis(3-fluorophenyl)-6-oxopyridazin-1-yl]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 24826977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).