N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide

C36H43F2N7O8S — CID 57415255

IUPACN-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCc1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3CC(F)(F)CCCCC[C@H](NC(=O)c3cc(C)on3)C(=O)N2C1
InChIInChI=1S/C36H43F2N7O8S/c1-3-24-32(41-26-10-7-6-9-25(26)39-24)52-22-16-29-31(47)42-36(34(49)44-54(50,51)23-12-13-23)18-21(36)17-35(37,38)14-8-4-5-11-27(33(48)45(29)19-22)40-30(46)28-15-20(2)53-43-28/h6-7,9-10,15,21-23,27,29H,3-5,8,11-14,16-19H2,1-2H3,(H,40,46)(H,42,47)(H,44,49)/t21-,22-,27+,29+,36-/m1/s1
InChIKeySMLMNUZHRRVJCD-HOZLVPSRSA-N
MW771.84 g/mol
LogP3.11
Rot. Bonds8

About N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 57415255) has the molecular formula C36H43F2N7O8S and a molecular weight of 771.84 g/mol. Its IUPAC name is N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID57415255
Molecular FormulaC36H43F2N7O8S
Molecular Weight771.84 g/mol
Exact Mass771.29
IUPAC NameN-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCc1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3CC(F)(F)CCCCC[C@H](NC(=O)c3cc(C)on3)C(=O)N2C1
InChIInChI=1S/C36H43F2N7O8S/c1-3-24-32(41-26-10-7-6-9-25(26)39-24)52-22-16-29-31(47)42-36(34(49)44-54(50,51)23-12-13-23)18-21(36)17-35(37,38)14-8-4-5-11-27(33(48)45(29)19-22)40-30(46)28-15-20(2)53-43-28/h6-7,9-10,15,21-23,27,29H,3-5,8,11-14,16-19H2,1-2H3,(H,40,46)(H,42,47)(H,44,49)/t21-,22-,27+,29+,36-/m1/s1
InChIKeySMLMNUZHRRVJCD-HOZLVPSRSA-N
XLogP3.11
TPSA202.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.84
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 57415001
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 57415125
(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
CID 57415626
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 57415000
14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
CID 77459484
N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 67298936
N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 45110015
(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 140643440
N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 67290639
N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 54766795
5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
CID 67290241
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 123230527

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 57415255) is N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide is CCc1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3CC(F)(F)CCCCC[C@H](NC(=O)c3cc(C)on3)C(=O)N2C1.
What is the InChIKey of N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is SMLMNUZHRRVJCD-HOZLVPSRSA-N. The full InChI is InChI=1S/C36H43F2N7O8S/c1-3-24-32(41-26-10-7-6-9-25(26)39-24)52-22-16-29-31(47)42-36(34(49)44-54(50,51)23-12-13-23)18-21(36)17-35(37,38)14-8-4-5-11-27(33(48)45(29)19-22)40-30(46)28-15-20(2)53-43-28/h6-7,9-10,15,21-23,27,29H,3-5,8,11-14,16-19H2,1-2H3,(H,40,46)(H,42,47)(H,44,49)/t21-,22-,27+,29+,36-/m1/s1.
What are the key properties of N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 771.84 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 57415255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).