(6S)-9-fluoro-19-methyl-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-heptaen-17-one

C20H20FN5O2 — CID 158257148

IUPAC(6S)-9-fluoro-19-methyl-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-heptaen-17-one
SMILESCc1nn2ccc3nc2c1C(=O)NCCOc1ccc(F)cc1[C@@H]1CCCN31
InChIInChI=1S/C20H20FN5O2/c1-12-18-19-23-17(6-9-26(19)24-12)25-8-2-3-15(25)14-11-13(21)4-5-16(14)28-10-7-22-20(18)27/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,22,27)/t15-/m0/s1
InChIKeyCLRVZXVYRMCFTE-HNNXBMFYSA-N
MW381.41 g/mol
LogP2.64
Rot. Bonds

About (6S)-9-fluoro-19-methyl-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-heptaen-17-one

(6S)-9-fluoro-19-methyl-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-heptaen-17-one (PubChem CID 158257148) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is (6S)-9-fluoro-19-methyl-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-heptaen-17-one.

Molecular Properties

Compound Name(6S)-9-fluoro-19-methyl-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-heptaen-17-one
PubChem CID158257148
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name(6S)-9-fluoro-19-methyl-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-heptaen-17-one
SMILESCc1nn2ccc3nc2c1C(=O)NCCOc1ccc(F)cc1[C@@H]1CCCN31
InChIInChI=1S/C20H20FN5O2/c1-12-18-19-23-17(6-9-26(19)24-12)25-8-2-3-15(25)14-11-13(21)4-5-16(14)28-10-7-22-20(18)27/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,22,27)/t15-/m0/s1
InChIKeyCLRVZXVYRMCFTE-HNNXBMFYSA-N
XLogP2.64
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-9-fluoro-19-methyl-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-heptaen-17-one with MolForge

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Related Compounds

(4S,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4R,6R)-9-fluoro-4-hydroxy-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-20-methyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R)-9-fluoro-19-methyl-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-heptaen-17-one;(6R)-19-methyl-13-oxa-2,9,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 162139720
1-[(6R)-9-fluoro-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-heptaen-16-yl]ethanone
CID 54670257
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
(6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene
CID 156683436
(6R)-9-fluoro-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene-19-carboxylic acid
CID 146212744
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449703
(4S,6R)-4,9-difluoro-17,20-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R,14S)-4,9-difluoro-14,19-dimethyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9-difluoro-21-methyl-13-oxa-2,11,18,22,23,26-hexazapentacyclo[18.5.2.02,6.07,12.023,27]heptacosa-1(26),7(12),8,10,20(27),21,24-heptaen-19-one;(4R,6R)-4,9-difluoro-20-methyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9-difluoro-15,15,20-trimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 158704156
5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 68910098
2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139449662
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[3-(2,3-dihydro-1-benzofuran-6-yl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidine
CID 150117040
(6R,14R)-9-fluoro-15-methylidene-16-oxa-2,19,20,24,25,28-hexazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
CID 167251916
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(ethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449700

Frequently Asked Questions

What is the IUPAC name of (6S)-9-fluoro-19-methyl-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-heptaen-17-one?
The IUPAC name of (6S)-9-fluoro-19-methyl-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-heptaen-17-one (CID 158257148) is (6S)-9-fluoro-19-methyl-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-heptaen-17-one.
What is the SMILES notation for (6S)-9-fluoro-19-methyl-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-heptaen-17-one?
The canonical SMILES for (6S)-9-fluoro-19-methyl-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-heptaen-17-one is Cc1nn2ccc3nc2c1C(=O)NCCOc1ccc(F)cc1[C@@H]1CCCN31.
What is the InChIKey of (6S)-9-fluoro-19-methyl-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-heptaen-17-one?
The InChIKey is CLRVZXVYRMCFTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-12-18-19-23-17(6-9-26(19)24-12)25-8-2-3-15(25)14-11-13(21)4-5-16(14)28-10-7-22-20(18)27/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,22,27)/t15-/m0/s1.
What are the key properties of (6S)-9-fluoro-19-methyl-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-heptaen-17-one?
(6S)-9-fluoro-19-methyl-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-heptaen-17-one has a molecular weight of 381.41 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-fluoro-19-methyl-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-heptaen-17-one is sourced from PubChem (CID 158257148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).