(1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C31H39F2N5O7 — CID 118037160

IUPAC(1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCC(F)C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@](F)(Oc3cnc4ccccc4n3)CN2C1=O
InChIInChI=1S/C31H39F2N5O7/c1-29(2,3)45-28(43)36-22-12-6-4-5-9-19(32)13-18-14-31(18,27(41)42)37-25(39)23-15-30(33,17-38(23)26(22)40)44-24-16-34-20-10-7-8-11-21(20)35-24/h7-8,10-11,16,18-19,22-23H,4-6,9,12-15,17H2,1-3H3,(H,36,43)(H,37,39)(H,41,42)/t18-,19?,22+,23+,30+,31-/m1/s1
InChIKeyAUXPYFJIPNFHMT-ODGWHSJUSA-N
MW631.68 g/mol
LogP3.82
Rot. Bonds4

About (1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 118037160) has the molecular formula C31H39F2N5O7 and a molecular weight of 631.68 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
PubChem CID118037160
Molecular FormulaC31H39F2N5O7
Molecular Weight631.68 g/mol
Exact Mass631.28
IUPAC Name(1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCC(F)C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@](F)(Oc3cnc4ccccc4n3)CN2C1=O
InChIInChI=1S/C31H39F2N5O7/c1-29(2,3)45-28(43)36-22-12-6-4-5-9-19(32)13-18-14-31(18,27(41)42)37-25(39)23-15-30(33,17-38(23)26(22)40)44-24-16-34-20-10-7-8-11-21(20)35-24/h7-8,10-11,16,18-19,22-23H,4-6,9,12-15,17H2,1-3H3,(H,36,43)(H,37,39)(H,41,42)/t18-,19?,22+,23+,30+,31-/m1/s1
InChIKeyAUXPYFJIPNFHMT-ODGWHSJUSA-N
XLogP3.82
TPSA160.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.68
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid with MolForge

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Related Compounds

(1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 11411170
(1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 11433963
(1S,4S,6R,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 11158401
(1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 71101197
(1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 140643551
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-pyridin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90790208
ethyl 18-benzoyloxy-8-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
CID 77385573
(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91053556
18-(7-chloro-3-thiophen-2-ylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 123376638
(1S,4R,6S,7Z,14S,18R)-18-(2,3-dihydro-1H-indene-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70973777
(1S,4R,6R,7Z,14S,18R)-18-[3-[benzyl(ethyl)amino]quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 25010118
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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 118037160) is (1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCCC(F)C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@](F)(Oc3cnc4ccccc4n3)CN2C1=O.
What is the InChIKey of (1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The InChIKey is AUXPYFJIPNFHMT-ODGWHSJUSA-N. The full InChI is InChI=1S/C31H39F2N5O7/c1-29(2,3)45-28(43)36-22-12-6-4-5-9-19(32)13-18-14-31(18,27(41)42)37-25(39)23-15-30(33,17-38(23)26(22)40)44-24-16-34-20-10-7-8-11-21(20)35-24/h7-8,10-11,16,18-19,22-23H,4-6,9,12-15,17H2,1-3H3,(H,36,43)(H,37,39)(H,41,42)/t18-,19?,22+,23+,30+,31-/m1/s1.
What are the key properties of (1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
(1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 631.68 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,14S,18R)-8,18-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-quinoxalin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 118037160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).