18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one

C20H13FN4O — CID 139236586

IUPAC18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
SMILESCC1CC(=O)c2c(nc3ccc4nnn5c6cc(F)ccc6c2c3c45)C1
InChIInChI=1S/C20H13FN4O/c1-9-6-14-18(16(26)7-9)17-11-3-2-10(21)8-15(11)25-20-13(23-24-25)5-4-12(22-14)19(17)20/h2-5,8-9H,6-7H2,1H3
InChIKeyYZHZDQSCMJWWOO-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.93
Rot. Bonds

About 18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one

18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one (PubChem CID 139236586) has the molecular formula C20H13FN4O and a molecular weight of 344.35 g/mol. Its IUPAC name is 18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one.

Molecular Properties

Compound Name18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
PubChem CID139236586
Molecular FormulaC20H13FN4O
Molecular Weight344.35 g/mol
Exact Mass344.11
IUPAC Name18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
SMILESCC1CC(=O)c2c(nc3ccc4nnn5c6cc(F)ccc6c2c3c45)C1
InChIInChI=1S/C20H13FN4O/c1-9-6-14-18(16(26)7-9)17-11-3-2-10(21)8-15(11)25-20-13(23-24-25)5-4-12(22-14)19(17)20/h2-5,8-9H,6-7H2,1H3
InChIKeyYZHZDQSCMJWWOO-UHFFFAOYSA-N
XLogP3.93
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one with MolForge

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Related Compounds

19-fluoro-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
CID 139236589
19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
CID 122212018
10-[2-(dimethylamino)ethylamino]-5-fluoro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
CID 46231191
7-fluoro-3-methyl-1,2,3-benzotriazin-4-one
CID 122431705
1-(2,4-difluorophenyl)-4-methylpiperidine-2,6-dione
CID 2732328
2,4,7-trimethyl-7,8-dihydro-6H-quinazolin-5-one
CID 22948964
10,28-difluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 59348151
4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 166446600
(7S)-4,7-dimethyl-2-[(4-methylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one
CID 29101578
6-fluoro-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 43180336
(7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4,7-dimethyl-7,8-dihydro-6H-quinazolin-5-one
CID 40696747
2-amino-7-methyl-7,8-dihydro-6H-quinolin-5-one
CID 84655577

Frequently Asked Questions

What is the IUPAC name of 18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
The IUPAC name of 18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one (CID 139236586) is 18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one.
What is the SMILES notation for 18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
The canonical SMILES for 18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one is CC1CC(=O)c2c(nc3ccc4nnn5c6cc(F)ccc6c2c3c45)C1.
What is the InChIKey of 18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
The InChIKey is YZHZDQSCMJWWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O/c1-9-6-14-18(16(26)7-9)17-11-3-2-10(21)8-15(11)25-20-13(23-24-25)5-4-12(22-14)19(17)20/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one has a molecular weight of 344.35 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-5-methyl-8,13,14,15-tetrazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one is sourced from PubChem (CID 139236586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).