(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

C22H18FN5O2 — CID 158051732

IUPAC(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
SMILESCc1ncncc1-c1cc2c(n3cnnc13)CCc1c(F)ccc3c1[C@H](CO3)CO2
InChIInChI=1S/C22H18FN5O2/c1-12-16(7-24-10-25-12)15-6-20-18(28-11-26-27-22(15)28)4-2-14-17(23)3-5-19-21(14)13(8-29-19)9-30-20/h3,5-7,10-11,13H,2,4,8-9H2,1H3/t13-/m1/s1
InChIKeyFJOIIGYKJUWSRH-CYBMUJFWSA-N
MW403.42 g/mol
LogP3.29
Rot. Bonds1

About (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

(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 (PubChem CID 158051732) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158051732
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name(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
SMILESCc1ncncc1-c1cc2c(n3cnnc13)CCc1c(F)ccc3c1[C@H](CO3)CO2
InChIInChI=1S/C22H18FN5O2/c1-12-16(7-24-10-25-12)15-6-20-18(28-11-26-27-22(15)28)4-2-14-17(23)3-5-19-21(14)13(8-29-19)9-30-20/h3,5-7,10-11,13H,2,4,8-9H2,1H3/t13-/m1/s1
InChIKeyFJOIIGYKJUWSRH-CYBMUJFWSA-N
XLogP3.29
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
[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
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-(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)-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
(15R)-21-fluoro-10-(4-methyl-1,3-oxazol-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 155311563
(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-(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
(15R)-21-fluoro-10-(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;hydrochloride
CID 165101331
(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
(15S)-21-fluoro-10-(3-fluoro-1-methylpyrazol-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 155128524

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncncc1-c1cc2c(n3cnnc13)CCc1c(F)ccc3c1[C@H](CO3)CO2.
What is the InChIKey of (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?
The InChIKey is FJOIIGYKJUWSRH-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-12-16(7-24-10-25-12)15-6-20-18(28-11-26-27-22(15)28)4-2-14-17(23)3-5-19-21(14)13(8-29-19)9-30-20/h3,5-7,10-11,13H,2,4,8-9H2,1H3/t13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.42 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158051732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).