tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H46FN5O11S — CID 44511792

About tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-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-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 44511792) has the molecular formula C41H46FN5O11S and a molecular weight of 835.91 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-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-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 44511792
• Molecular Formula: C41H46FN5O11S
• Molecular Weight: 835.91 g/mol
• Exact Mass: 835.29
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1cccc2c1oc1c(O[C@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCOC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)c3ccc(F)cc3nc12
• InChI: InChI=1S/C41H46FN5O11S/c1-40(2,3)58-39(51)44-29-21-55-16-7-5-6-9-22-19-41(22,38(50)46-59(52,53)25-13-14-25)45-36(48)30-18-24(20-47(30)37(29)49)56-34-26-15-12-23(42)17-28(26)43-32-27-10-8-11-31(54-4)33(27)57-35(32)34/h6,8-12,15,17,22,24-25,29-30H,5,7,13-14,16,18-21H2,1-4H3,(H,44,51)(H,45,48)(H,46,50)/b9-6-/t22-,24+,29-,30+,41-/m1/s1
• InChIKey: RNSJJURRELBYTI-SRNULQKISA-N
• XLogP: 4.37
• TPSA: 204.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.91
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-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-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 44511792) is tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-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-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-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-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1cccc2c1oc1c(O[C@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCOC[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-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is RNSJJURRELBYTI-SRNULQKISA-N. The full InChI is InChI=1S/C41H46FN5O11S/c1-40(2,3)58-39(51)44-29-21-55-16-7-5-6-9-22-19-41(22,38(50)46-59(52,53)25-13-14-25)45-36(48)30-18-24(20-47(30)37(29)49)56-34-26-15-12-23(42)17-28(26)43-32-27-10-8-11-31(54-4)33(27)57-35(32)34/h6,8-12,15,17,22,24-25,29-30H,5,7,13-14,16,18-21H2,1-4H3,(H,44,51)(H,45,48)(H,46,50)/b9-6-/t22-,24+,29-,30+,41-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-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-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 835.91 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 12 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-9-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 44511792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).