tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C42H48FN5O10S — CID 44511652

About tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 44511652) has the molecular formula C42H48FN5O10S and a molecular weight of 833.94 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 44511652
• Molecular Formula: C42H48FN5O10S
• Molecular Weight: 833.94 g/mol
• Exact Mass: 833.31
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2c(c1)oc1c(O[C@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)c3ccc(F)cc3nc12
• InChI: InChI=1S/C42H48FN5O10S/c1-41(2,3)58-40(52)45-30-11-9-7-5-6-8-10-23-21-42(23,39(51)47-59(53,54)27-14-15-27)46-37(49)32-19-26(22-48(32)38(30)50)56-35-28-16-12-24(43)18-31(28)44-34-29-17-13-25(55-4)20-33(29)57-36(34)35/h8,10,12-13,16-18,20,23,26-27,30,32H,5-7,9,11,14-15,19,21-22H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b10-8-/t23-,26+,30-,32+,42-/m1/s1
• InChIKey: PGCHTKGNVKHSDQ-WXPRCBIOSA-N
• XLogP: 5.53
• TPSA: 195.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.94
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 44511652) is tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(c1)oc1c(O[C@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)c3ccc(F)cc3nc12.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is PGCHTKGNVKHSDQ-WXPRCBIOSA-N. The full InChI is InChI=1S/C42H48FN5O10S/c1-41(2,3)58-40(52)45-30-11-9-7-5-6-8-10-23-21-42(23,39(51)47-59(53,54)27-14-15-27)46-37(49)32-19-26(22-48(32)38(30)50)56-35-28-16-12-24(43)18-31(28)44-34-29-17-13-25(55-4)20-33(29)57-36(34)35/h8,10,12-13,16-18,20,23,26-27,30,32H,5-7,9,11,14-15,19,21-22H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b10-8-/t23-,26+,30-,32+,42-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 833.94 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 44511652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).