[3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol

C23H19FN4O3 — CID 159830562

IUPAC[3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol
SMILESOCc1ncccc1-c1cc2c(n3cnnc13)CCc1c(F)ccc3c1[C@H](CO3)CO2
InChIInChI=1S/C23H19FN4O3/c24-17-4-6-20-22-13(10-30-20)11-31-21-8-16(14-2-1-7-25-18(14)9-29)23-27-26-12-28(23)19(21)5-3-15(17)22/h1-2,4,6-8,12-13,29H,3,5,9-11H2/t13-/m1/s1
InChIKeyNNKGMNUKCOQDHF-CYBMUJFWSA-N
MW418.43 g/mol
LogP3.08
Rot. Bonds2

About [3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol

[3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol (PubChem CID 159830562) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is [3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol
PubChem CID159830562
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name[3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol
SMILESOCc1ncccc1-c1cc2c(n3cnnc13)CCc1c(F)ccc3c1[C@H](CO3)CO2
InChIInChI=1S/C23H19FN4O3/c24-17-4-6-20-22-13(10-30-20)11-31-21-8-16(14-2-1-7-25-18(14)9-29)23-27-26-12-28(23)19(21)5-3-15(17)22/h1-2,4,6-8,12-13,29H,3,5,9-11H2/t13-/m1/s1
InChIKeyNNKGMNUKCOQDHF-CYBMUJFWSA-N
XLogP3.08
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol 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

(15R)-21-fluoro-10-(4-methylpyrimidin-5-yl)-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 158051732
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
(15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 160996496
(15R)-21-fluoro-10-(5-fluoro-3-methyl-2-pyridinyl)-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene;formic acid
CID 158040940
5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile
CID 157343965
(15R)-21-fluoro-10-[2-(trifluoromethyl)-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
CID 155311851
(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
(15R)-21-fluoro-10-(4-methylimidazol-1-yl)-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 159229642
(15R)-21-fluoro-10-(3-fluoro-2-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
CID 155311489
(15R)-10-(3-chloro-2-methyl-4-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
CID 167078465
(15S)-21-fluoro-10-(2-methoxypyrimidin-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
CID 155286083
(15R)-10-(3-ethyl-1-methylpyrazol-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;formic acid
CID 158570140

Frequently Asked Questions

What is the IUPAC name of [3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol?
The IUPAC name of [3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol (CID 159830562) is [3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol?
The canonical SMILES for [3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol is OCc1ncccc1-c1cc2c(n3cnnc13)CCc1c(F)ccc3c1[C@H](CO3)CO2.
What is the InChIKey of [3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol?
The InChIKey is NNKGMNUKCOQDHF-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H19FN4O3/c24-17-4-6-20-22-13(10-30-20)11-31-21-8-16(14-2-1-7-25-18(14)9-29)23-27-26-12-28(23)19(21)5-3-15(17)22/h1-2,4,6-8,12-13,29H,3,5,9-11H2/t13-/m1/s1.
What are the key properties of [3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol?
[3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol has a molecular weight of 418.43 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 159830562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).