11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene

C18H16FN5O2 — CID 139375118

IUPAC11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene
SMILESCN1Cc2cc(F)ccc2OCC2COC(=N2)c2cnn3ccc1nc23
InChIInChI=1S/C18H16FN5O2/c1-23-8-11-6-12(19)2-3-15(11)25-9-13-10-26-18(21-13)14-7-20-24-5-4-16(23)22-17(14)24/h2-7,13H,8-10H2,1H3
InChIKeyQLROXOXAGODWJZ-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.04
Rot. Bonds

About 11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene

11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene (PubChem CID 139375118) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is 11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene.

Molecular Properties

Compound Name11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene
PubChem CID139375118
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene
SMILESCN1Cc2cc(F)ccc2OCC2COC(=N2)c2cnn3ccc1nc23
InChIInChI=1S/C18H16FN5O2/c1-23-8-11-6-12(19)2-3-15(11)25-9-13-10-26-18(21-13)14-7-20-24-5-4-16(23)22-17(14)24/h2-7,13H,8-10H2,1H3
InChIKeyQLROXOXAGODWJZ-UHFFFAOYSA-N
XLogP2.04
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene with MolForge

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Related Compounds

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N-{1-[1-(2-ethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
CID 24791329
14-Ethylsulfonyl-6-fluoro-2-methyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene
CID 166626665
(6R)-N-ethyl-9-fluoro-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-heptaene-17-carboxamide
CID 54670446
(6R)-9-fluoro-17-methanesulfonyl-13-oxa-2,17,21,22,25-pentaazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7,9,11,19 (26),20,23-heptaene
CID 54670531
(6R)-9-fluoro-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
CID 70169347
(13R)-3-fluoro-14-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene
CID 118975188
(9S)-3-fluoro-17-methyl-7-oxa-14,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 130354018
(9S)-3-fluoro-11,17-dimethyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 130354021
(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene
CID 130354044
(9S,12S)-3-fluoro-17-methyl-12-propan-2-yl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 130354061

Frequently Asked Questions

What is the IUPAC name of 11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene?
The IUPAC name of 11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene (CID 139375118) is 11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene.
What is the SMILES notation for 11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene?
The canonical SMILES for 11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene is CN1Cc2cc(F)ccc2OCC2COC(=N2)c2cnn3ccc1nc23.
What is the InChIKey of 11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene?
The InChIKey is QLROXOXAGODWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-23-8-11-6-12(19)2-3-15(11)25-9-13-10-26-18(21-13)14-7-20-24-5-4-16(23)22-17(14)24/h2-7,13H,8-10H2,1H3.
What are the key properties of 11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene?
11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene has a molecular weight of 353.36 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-15-methyl-3,7-dioxa-15,19,20,23,24-pentazapentacyclo[14.5.2.12,5.08,13.019,22]tetracosa-1(22),2(24),8(13),9,11,16(23),17,20-octaene is sourced from PubChem (CID 139375118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).