tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C42H48F3N5O11S — CID 58798568

IUPACtert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C42H48F3N5O11S/c1-40(2,3)61-39(54)47-32-8-6-18-58-17-5-7-26-22-41(26,38(53)49-62(55,56)30-14-15-30)48-35(51)34-21-29(23-50(34)37(32)52)59-36-31-16-13-28(57-4)19-25(31)20-33(46-36)24-9-11-27(12-10-24)60-42(43,44)45/h5,7,9-13,16,19-20,26,29-30,32,34H,6,8,14-15,17-18,21-23H2,1-4H3,(H,47,54)(H,48,51)(H,49,53)/b7-5-/t26?,29?,32-,34-,41+/m0/s1
InChIKeyLYCMEVIHOZBXPV-LFGXTHRESA-N
MW887.93 g/mol
LogP4.90
Rot. Bonds9

About tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58798568) has the molecular formula C42H48F3N5O11S and a molecular weight of 887.93 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID58798568
Molecular FormulaC42H48F3N5O11S
Molecular Weight887.93 g/mol
Exact Mass887.30
IUPAC Nametert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C42H48F3N5O11S/c1-40(2,3)61-39(54)47-32-8-6-18-58-17-5-7-26-22-41(26,38(53)49-62(55,56)30-14-15-30)48-35(51)34-21-29(23-50(34)37(32)52)59-36-31-16-13-28(57-4)19-25(31)20-33(46-36)24-9-11-27(12-10-24)60-42(43,44)45/h5,7,9-13,16,19-20,26,29-30,32,34H,6,8,14-15,17-18,21-23H2,1-4H3,(H,47,54)(H,48,51)(H,49,53)/b7-5-/t26?,29?,32-,34-,41+/m0/s1
InChIKeyLYCMEVIHOZBXPV-LFGXTHRESA-N
XLogP4.90
TPSA200.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.93
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58798568) is tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-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,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1.
What is the InChIKey of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is LYCMEVIHOZBXPV-LFGXTHRESA-N. The full InChI is InChI=1S/C42H48F3N5O11S/c1-40(2,3)61-39(54)47-32-8-6-18-58-17-5-7-26-22-41(26,38(53)49-62(55,56)30-14-15-30)48-35(51)34-21-29(23-50(34)37(32)52)59-36-31-16-13-28(57-4)19-25(31)20-33(46-36)24-9-11-27(12-10-24)60-42(43,44)45/h5,7,9-13,16,19-20,26,29-30,32,34H,6,8,14-15,17-18,21-23H2,1-4H3,(H,47,54)(H,48,51)(H,49,53)/b7-5-/t26?,29?,32-,34-,41+/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 887.93 g/mol, XLogP of 4.90, 9 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,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58798568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).