(15S)-21-fluoro-10-(1-methylimidazol-2-yl)-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

C21H17FN6O4 — CID 155286157

IUPAC(15S)-21-fluoro-10-(1-methylimidazol-2-yl)-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
SMILESCn1ccnc1-c1cc2c(n3cnnc13)N(C(=O)O)Cc1c(F)ccc3c1[C@@H](CO3)CO2
InChIInChI=1S/C21H17FN6O4/c1-26-5-4-23-18(26)12-6-16-20(28-10-24-25-19(12)28)27(21(29)30)7-13-14(22)2-3-15-17(13)11(8-31-15)9-32-16/h2-6,10-11H,7-9H2,1H3,(H,29,30)/t11-/m0/s1
InChIKeyPLAOQZPWZARJAK-NSHDSACASA-N
MW436.40 g/mol
LogP2.82
Rot. Bonds1

About (15S)-21-fluoro-10-(1-methylimidazol-2-yl)-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)-21-fluoro-10-(1-methylimidazol-2-yl)-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 155286157) has the molecular formula C21H17FN6O4 and a molecular weight of 436.40 g/mol. Its IUPAC name is (15S)-21-fluoro-10-(1-methylimidazol-2-yl)-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)-21-fluoro-10-(1-methylimidazol-2-yl)-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 CID155286157
Molecular FormulaC21H17FN6O4
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC Name(15S)-21-fluoro-10-(1-methylimidazol-2-yl)-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
SMILESCn1ccnc1-c1cc2c(n3cnnc13)N(C(=O)O)Cc1c(F)ccc3c1[C@@H](CO3)CO2
InChIInChI=1S/C21H17FN6O4/c1-26-5-4-23-18(26)12-6-16-20(28-10-24-25-19(12)28)27(21(29)30)7-13-14(22)2-3-15-17(13)11(8-31-15)9-32-16/h2-6,10-11H,7-9H2,1H3,(H,29,30)/t11-/m0/s1
InChIKeyPLAOQZPWZARJAK-NSHDSACASA-N
XLogP2.82
TPSA107.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (15S)-21-fluoro-10-(1-methylimidazol-2-yl)-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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Related Compounds

(15S)-21-fluoro-10-(5-fluoro-2-methyl-4-pyridinyl)-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 155286218
(15S)-10-(2,4-dimethylpyrimidin-5-yl)-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 155286215
(15S)-21-fluoro-10-(2-methyl-5-oxo-1H-pyrazol-3-yl)-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 155286303
(15S)-21-fluoro-10-[2-(3-hydroxy-3-methylbutyl)-3-pyridinyl]-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 155128585
(15S)-10-(1-acetylpiperidin-4-yl)-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 155286233
tert-butyl (15R)-21-fluoro-10-(3-methylpyrazin-2-yl)-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-carboxylate
CID 155641266
(15S)-10-[6-(3-ethoxy-3-oxopropyl)-2-methyl-3-pyridinyl]-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 155286191
tert-butyl (15R)-10-(1,2-dimethylimidazol-4-yl)-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-carboxylate
CID 155311787
tert-butyl (15R)-10-(3,5-difluoro-2-pyridinyl)-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-carboxylate
CID 155311838
tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-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-carboxylate
CID 155312189
tert-butyl (15R)-21-fluoro-10-[2-(hydroxymethyl)-3-pyridinyl]-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-carboxylate
CID 155311878
tert-butyl (15R)-21-fluoro-10-[1-methyl-3-(methylamino)pyrazol-5-yl]-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-carboxylate
CID 155641273

Frequently Asked Questions

What is the IUPAC name of (15S)-21-fluoro-10-(1-methylimidazol-2-yl)-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)-21-fluoro-10-(1-methylimidazol-2-yl)-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 155286157) is (15S)-21-fluoro-10-(1-methylimidazol-2-yl)-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)-21-fluoro-10-(1-methylimidazol-2-yl)-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)-21-fluoro-10-(1-methylimidazol-2-yl)-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 Cn1ccnc1-c1cc2c(n3cnnc13)N(C(=O)O)Cc1c(F)ccc3c1[C@@H](CO3)CO2.
What is the InChIKey of (15S)-21-fluoro-10-(1-methylimidazol-2-yl)-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 PLAOQZPWZARJAK-NSHDSACASA-N. The full InChI is InChI=1S/C21H17FN6O4/c1-26-5-4-23-18(26)12-6-16-20(28-10-24-25-19(12)28)27(21(29)30)7-13-14(22)2-3-15-17(13)11(8-31-15)9-32-16/h2-6,10-11H,7-9H2,1H3,(H,29,30)/t11-/m0/s1.
What are the key properties of (15S)-21-fluoro-10-(1-methylimidazol-2-yl)-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)-21-fluoro-10-(1-methylimidazol-2-yl)-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 436.40 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-21-fluoro-10-(1-methylimidazol-2-yl)-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 155286157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).