(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

C21H24FN5O — CID 130354018

IUPAC(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
SMILESCN1CCN2CCCC[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C21H24FN5O/c1-25-10-11-26-8-3-2-4-15(26)14-28-16-5-6-19(22)17(12-16)18-13-23-27-9-7-20(25)24-21(18)27/h5-7,9,12-13,15H,2-4,8,10-11,14H2,1H3/t15-/m0/s1
InChIKeyHPILAAOWUMFGOE-HNNXBMFYSA-N
MW381.46 g/mol
LogP3.22
Rot. Bonds

About (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

(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 (PubChem CID 130354018) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130354018
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name(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
SMILESCN1CCN2CCCC[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C21H24FN5O/c1-25-10-11-26-8-3-2-4-15(26)14-28-16-5-6-19(22)17(12-16)18-13-23-27-9-7-20(25)24-21(18)27/h5-7,9,12-13,15H,2-4,8,10-11,14H2,1H3/t15-/m0/s1
InChIKeyHPILAAOWUMFGOE-HNNXBMFYSA-N
XLogP3.22
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN2CCCC[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23.
What is the InChIKey of (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?
The InChIKey is HPILAAOWUMFGOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-25-10-11-26-8-3-2-4-15(26)14-28-16-5-6-19(22)17(12-16)18-13-23-27-9-7-20(25)24-21(18)27/h5-7,9,12-13,15H,2-4,8,10-11,14H2,1H3/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.46 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130354018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).