(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

C23H19FN6O4 — CID 155286215

IUPAC(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
SMILESCc1ncc(-c2cc3c(n4cnnc24)N(C(=O)O)Cc2c(F)ccc4c2[C@@H](CO4)CO3)c(C)n1
InChIInChI=1S/C23H19FN6O4/c1-11-15(6-25-12(2)27-11)14-5-19-22(30-10-26-28-21(14)30)29(23(31)32)7-16-17(24)3-4-18-20(16)13(8-33-18)9-34-19/h3-6,10,13H,7-9H2,1-2H3,(H,31,32)/t13-/m0/s1
InChIKeyHSCVXVRZNRGUNJ-ZDUSSCGKSA-N
MW462.44 g/mol
LogP3.50
Rot. Bonds1

About (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

(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 (PubChem CID 155286215) has the molecular formula C23H19FN6O4 and a molecular weight of 462.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155286215
Molecular FormulaC23H19FN6O4
Molecular Weight462.44 g/mol
Exact Mass462.15
IUPAC Name(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
SMILESCc1ncc(-c2cc3c(n4cnnc24)N(C(=O)O)Cc2c(F)ccc4c2[C@@H](CO4)CO3)c(C)n1
InChIInChI=1S/C23H19FN6O4/c1-11-15(6-25-12(2)27-11)14-5-19-22(30-10-26-28-21(14)30)29(23(31)32)7-16-17(24)3-4-18-20(16)13(8-33-18)9-34-19/h3-6,10,13H,7-9H2,1-2H3,(H,31,32)/t13-/m0/s1
InChIKeyHSCVXVRZNRGUNJ-ZDUSSCGKSA-N
XLogP3.50
TPSA114.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-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
(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
(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)-10-[6-(difluoromethyl)-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-carboxylate
CID 155641290
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
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)-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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncc(-c2cc3c(n4cnnc24)N(C(=O)O)Cc2c(F)ccc4c2[C@@H](CO4)CO3)c(C)n1.
What is the InChIKey of (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?
The InChIKey is HSCVXVRZNRGUNJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19FN6O4/c1-11-15(6-25-12(2)27-11)14-5-19-22(30-10-26-28-21(14)30)29(23(31)32)7-16-17(24)3-4-18-20(16)13(8-33-18)9-34-19/h3-6,10,13H,7-9H2,1-2H3,(H,31,32)/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.44 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155286215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).