(15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid

C20H18FN5O5 — CID 155128450

IUPAC(15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid
SMILESCN(C)C(=O)c1cc2c(n3cnnc13)N(C(=O)O)Cc1c(F)ccc3c1[C@@H](CO3)CO2
InChIInChI=1S/C20H18FN5O5/c1-24(2)19(27)11-5-15-18(26-9-22-23-17(11)26)25(20(28)29)6-12-13(21)3-4-14-16(12)10(7-30-14)8-31-15/h3-5,9-10H,6-8H2,1-2H3,(H,28,29)/t10-/m0/s1
InChIKeyZXIKVCCMMQWOTA-JTQLQIEISA-N
MW427.39 g/mol
LogP2.12
Rot. Bonds1

About (15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid

(15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid (PubChem CID 155128450) has the molecular formula C20H18FN5O5 and a molecular weight of 427.39 g/mol. Its IUPAC name is (15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid.

Molecular Properties

Compound Name(15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid
PubChem CID155128450
Molecular FormulaC20H18FN5O5
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name(15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid
SMILESCN(C)C(=O)c1cc2c(n3cnnc13)N(C(=O)O)Cc1c(F)ccc3c1[C@@H](CO3)CO2
InChIInChI=1S/C20H18FN5O5/c1-24(2)19(27)11-5-15-18(26-9-22-23-17(11)26)25(20(28)29)6-12-13(21)3-4-14-16(12)10(7-30-14)8-31-15/h3-5,9-10H,6-8H2,1-2H3,(H,28,29)/t10-/m0/s1
InChIKeyZXIKVCCMMQWOTA-JTQLQIEISA-N
XLogP2.12
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid?
The IUPAC name of (15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid (CID 155128450) is (15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid.
What is the SMILES notation for (15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid?
The canonical SMILES for (15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid is CN(C)C(=O)c1cc2c(n3cnnc13)N(C(=O)O)Cc1c(F)ccc3c1[C@@H](CO3)CO2.
What is the InChIKey of (15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid?
The InChIKey is ZXIKVCCMMQWOTA-JTQLQIEISA-N. The full InChI is InChI=1S/C20H18FN5O5/c1-24(2)19(27)11-5-15-18(26-9-22-23-17(11)26)25(20(28)29)6-12-13(21)3-4-14-16(12)10(7-30-14)8-31-15/h3-5,9-10H,6-8H2,1-2H3,(H,28,29)/t10-/m0/s1.
What are the key properties of (15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid?
(15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid has a molecular weight of 427.39 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-10-(dimethylcarbamoyl)-21-fluoro-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-3-carboxylic acid is sourced from PubChem (CID 155128450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).