(1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide

C37H44FN5O6S — CID 143898062

IUPAC(1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide
SMILESO=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)CCC(CCCCCC[C@H](Nc3cccc(F)c3)C(=O)N3C[C@H](Oc4nccc5ccccc45)C[C@@H]13)C2
InChIInChI=1S/C37H44FN5O6S/c38-26-10-7-11-27(20-26)40-31-13-4-2-1-3-8-24-16-18-37(22-24,36(46)42-50(47,48)29-14-15-29)41-33(44)32-21-28(23-43(32)35(31)45)49-34-30-12-6-5-9-25(30)17-19-39-34/h5-7,9-12,17,19-20,24,28-29,31-32,40H,1-4,8,13-16,18,21-23H2,(H,41,44)(H,42,46)/t24?,28-,31+,32+,37-/m1/s1
InChIKeyKRBMKJKKUIKPKI-SJXZMWTKSA-N
MW705.85 g/mol
LogP4.82
Rot. Bonds7

About (1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide

(1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide (PubChem CID 143898062) has the molecular formula C37H44FN5O6S and a molecular weight of 705.85 g/mol. Its IUPAC name is (1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide
PubChem CID143898062
Molecular FormulaC37H44FN5O6S
Molecular Weight705.85 g/mol
Exact Mass705.30
IUPAC Name(1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide
SMILESO=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)CCC(CCCCCC[C@H](Nc3cccc(F)c3)C(=O)N3C[C@H](Oc4nccc5ccccc45)C[C@@H]13)C2
InChIInChI=1S/C37H44FN5O6S/c38-26-10-7-11-27(20-26)40-31-13-4-2-1-3-8-24-16-18-37(22-24,36(46)42-50(47,48)29-14-15-29)41-33(44)32-21-28(23-43(32)35(31)45)49-34-30-12-6-5-9-25(30)17-19-39-34/h5-7,9-12,17,19-20,24,28-29,31-32,40H,1-4,8,13-16,18,21-23H2,(H,41,44)(H,42,46)/t24?,28-,31+,32+,37-/m1/s1
InChIKeyKRBMKJKKUIKPKI-SJXZMWTKSA-N
XLogP4.82
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.85
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide with MolForge

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Related Compounds

(1R,4S,6R,10S)-N-cyclopropylsulfonyl-6-[(4-ethenyl-1,3-thiazol-2-yl)oxy]-10-(3-methoxyanilino)-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide
CID 143897364
(1S,4R,6R,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(3-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
CID 143897918
(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70215218
(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91579902
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclobutylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798715
propan-2-yl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70339995
tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 58798594
tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 68751777
tert-butyl N-[(7Z)-18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 68751774
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90739788
tert-butyl N-[(7E)-18-isoquinolin-1-yloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 68748366
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(hydroxymethyl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70340009

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide?
The IUPAC name of (1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide (CID 143898062) is (1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide.
What is the SMILES notation for (1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide?
The canonical SMILES for (1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)CCC(CCCCCC[C@H](Nc3cccc(F)c3)C(=O)N3C[C@H](Oc4nccc5ccccc45)C[C@@H]13)C2.
What is the InChIKey of (1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide?
The InChIKey is KRBMKJKKUIKPKI-SJXZMWTKSA-N. The full InChI is InChI=1S/C37H44FN5O6S/c38-26-10-7-11-27(20-26)40-31-13-4-2-1-3-8-24-16-18-37(22-24,36(46)42-50(47,48)29-14-15-29)41-33(44)32-21-28(23-43(32)35(31)45)49-34-30-12-6-5-9-25(30)17-19-39-34/h5-7,9-12,17,19-20,24,28-29,31-32,40H,1-4,8,13-16,18,21-23H2,(H,41,44)(H,42,46)/t24?,28-,31+,32+,37-/m1/s1.
What are the key properties of (1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide?
(1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide has a molecular weight of 705.85 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,10S)-N-cyclopropylsulfonyl-10-(3-fluoroanilino)-6-isoquinolin-1-yloxy-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icosane-1-carboxamide is sourced from PubChem (CID 143898062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).