5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one

C20H22FN5O3 — CID 129067909

IUPAC5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one
SMILESCC[C@@H](O)CN1c2ccn3ncc(c3n2)C(=O)NCCCOc2ccc(F)cc21
InChIInChI=1S/C20H22FN5O3/c1-2-14(27)12-25-16-10-13(21)4-5-17(16)29-9-3-7-22-20(28)15-11-23-26-8-6-18(25)24-19(15)26/h4-6,8,10-11,14,27H,2-3,7,9,12H2,1H3,(H,22,28)/t14-/m1/s1
InChIKeyOHKPOCLYTNHXRL-CQSZACIVSA-N
MW399.43 g/mol
LogP2.29
Rot. Bonds3

About 5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one

5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one (PubChem CID 129067909) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one
PubChem CID129067909
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one
SMILESCC[C@@H](O)CN1c2ccn3ncc(c3n2)C(=O)NCCCOc2ccc(F)cc21
InChIInChI=1S/C20H22FN5O3/c1-2-14(27)12-25-16-10-13(21)4-5-17(16)29-9-3-7-22-20(28)15-11-23-26-8-6-18(25)24-19(15)26/h4-6,8,10-11,14,27H,2-3,7,9,12H2,1H3,(H,22,28)/t14-/m1/s1
InChIKeyOHKPOCLYTNHXRL-CQSZACIVSA-N
XLogP2.29
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one with MolForge

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Related Compounds

6-fluoro-10-oxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 118265756
9-fluoro-4-oxa-2,16,20,21,24,26-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,11(26),18(25),19,22-heptaene-3,17-dione
CID 142338953
2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile
CID 142523197
9-fluorospiro[13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,1'-cyclopropane]-17-one
CID 156884708
6-fluoro-2-methyl-10-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 118265538
6-fluorospiro[10-oxa-2,8,14,18,19,22-hexazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene-3,1'-cyclopropane]-15-one
CID 139552525
2-ethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaene-5-carbonitrile
CID 137455329
6-fluoro-2-methyl-10-oxa-2,13,15,18,19,22-hexazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one
CID 139375298
(3R,11R)-6-fluoro-3-methyl-11-propanoyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 152993989
(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 155449385
6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 137284239
6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide
CID 145224624

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one?
The IUPAC name of 5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one (CID 129067909) is 5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one.
What is the SMILES notation for 5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one?
The canonical SMILES for 5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one is CC[C@@H](O)CN1c2ccn3ncc(c3n2)C(=O)NCCCOc2ccc(F)cc21.
What is the InChIKey of 5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one?
The InChIKey is OHKPOCLYTNHXRL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-2-14(27)12-25-16-10-13(21)4-5-17(16)29-9-3-7-22-20(28)15-11-23-26-8-6-18(25)24-19(15)26/h4-6,8,10-11,14,27H,2-3,7,9,12H2,1H3,(H,22,28)/t14-/m1/s1.
What are the key properties of 5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one?
5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one has a molecular weight of 399.43 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 129067909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).