(15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid

C22H21FN4O6 — CID 155128556

IUPAC(15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2c(F)ccc3c2[C@@H](CO3)COc2cc(C(=O)O)c3nncn3c21
InChIInChI=1S/C22H21FN4O6/c1-22(2,3)33-21(30)26-7-13-14(23)4-5-15-17(13)11(8-31-15)9-32-16-6-12(20(28)29)18-25-24-10-27(18)19(16)26/h4-6,10-11H,7-9H2,1-3H3,(H,28,29)/t11-/m0/s1
InChIKeyQXOTZEPXUHQGMU-NSHDSACASA-N
MW456.43 g/mol
LogP3.38
Rot. Bonds1

About (15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid

(15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid (PubChem CID 155128556) has the molecular formula C22H21FN4O6 and a molecular weight of 456.43 g/mol. Its IUPAC name is (15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid.

Molecular Properties

Compound Name(15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid
PubChem CID155128556
Molecular FormulaC22H21FN4O6
Molecular Weight456.43 g/mol
Exact Mass456.14
IUPAC Name(15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2c(F)ccc3c2[C@@H](CO3)COc2cc(C(=O)O)c3nncn3c21
InChIInChI=1S/C22H21FN4O6/c1-22(2,3)33-21(30)26-7-13-14(23)4-5-15-17(13)11(8-31-15)9-32-16-6-12(20(28)29)18-25-24-10-27(18)19(16)26/h4-6,10-11H,7-9H2,1-3H3,(H,28,29)/t11-/m0/s1
InChIKeyQXOTZEPXUHQGMU-NSHDSACASA-N
XLogP3.38
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid?
The IUPAC name of (15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid (CID 155128556) is (15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid.
What is the SMILES notation for (15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid?
The canonical SMILES for (15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid is CC(C)(C)OC(=O)N1Cc2c(F)ccc3c2[C@@H](CO3)COc2cc(C(=O)O)c3nncn3c21.
What is the InChIKey of (15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid?
The InChIKey is QXOTZEPXUHQGMU-NSHDSACASA-N. The full InChI is InChI=1S/C22H21FN4O6/c1-22(2,3)33-21(30)26-7-13-14(23)4-5-15-17(13)11(8-31-15)9-32-16-6-12(20(28)29)18-25-24-10-27(18)19(16)26/h4-6,10-11H,7-9H2,1-3H3,(H,28,29)/t11-/m0/s1.
What are the key properties of (15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid?
(15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid has a molecular weight of 456.43 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-21-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-10-carboxylic acid is sourced from PubChem (CID 155128556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).