16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine

C23H22FN7O2 — CID 167278862

IUPAC16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
SMILESCC1Oc2cc(cnc2N)-c2c(cnn2C2COC2)Cc2nn(C)nc2-c2ccc(F)cc21
InChIInChI=1S/C23H22FN7O2/c1-12-18-7-15(24)3-4-17(18)21-19(28-30(2)29-21)5-13-9-27-31(16-10-32-11-16)22(13)14-6-20(33-12)23(25)26-8-14/h3-4,6-9,12,16H,5,10-11H2,1-2H3,(H2,25,26)
InChIKeyVYKOWUWKBOUYIX-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.08
Rot. Bonds1

About 16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine

16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine (PubChem CID 167278862) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
PubChem CID167278862
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
SMILESCC1Oc2cc(cnc2N)-c2c(cnn2C2COC2)Cc2nn(C)nc2-c2ccc(F)cc21
InChIInChI=1S/C23H22FN7O2/c1-12-18-7-15(24)3-4-17(18)21-19(28-30(2)29-21)5-13-9-27-31(16-10-32-11-16)22(13)14-6-20(33-12)23(25)26-8-14/h3-4,6-9,12,16H,5,10-11H2,1-2H3,(H2,25,26)
InChIKeyVYKOWUWKBOUYIX-UHFFFAOYSA-N
XLogP3.08
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of 16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine (CID 167278862) is 16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for 16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for 16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine is CC1Oc2cc(cnc2N)-c2c(cnn2C2COC2)Cc2nn(C)nc2-c2ccc(F)cc21.
What is the InChIKey of 16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is VYKOWUWKBOUYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-12-18-7-15(24)3-4-17(18)21-19(28-30(2)29-21)5-13-9-27-31(16-10-32-11-16)22(13)14-6-20(33-12)23(25)26-8-14/h3-4,6-9,12,16H,5,10-11H2,1-2H3,(H2,25,26).
What are the key properties of 16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?
16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 447.47 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-10,19-dimethyl-3-(oxetan-3-yl)-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 167278862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).