(9S)-3-fluoro-17-methyl-7,11-dioxa-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

C20H22FN5O2 — CID 130354019

IUPAC(9S)-3-fluoro-17-methyl-7,11-dioxa-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
SMILESCN1CCN2CCOC[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C20H22FN5O2/c1-24-6-7-25-8-9-27-12-14(25)13-28-15-2-3-18(21)16(10-15)17-11-22-26-5-4-19(24)23-20(17)26/h2-5,10-11,14H,6-9,12-13H2,1H3/t14-/m0/s1
InChIKeyWPHSETNFZDMZJY-AWEZNQCLSA-N
MW383.43 g/mol
LogP2.06
Rot. Bonds

About (9S)-3-fluoro-17-methyl-7,11-dioxa-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-7,11-dioxa-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 130354019) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is (9S)-3-fluoro-17-methyl-7,11-dioxa-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-7,11-dioxa-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 CID130354019
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name(9S)-3-fluoro-17-methyl-7,11-dioxa-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
SMILESCN1CCN2CCOC[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C20H22FN5O2/c1-24-6-7-25-8-9-27-12-14(25)13-28-15-2-3-18(21)16(10-15)17-11-22-26-5-4-19(24)23-20(17)26/h2-5,10-11,14H,6-9,12-13H2,1H3/t14-/m0/s1
InChIKeyWPHSETNFZDMZJY-AWEZNQCLSA-N
XLogP2.06
TPSA55.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (9S)-3-fluoro-17-methyl-7,11-dioxa-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (9S)-3-fluoro-17-methyl-7,11-dioxa-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-7,11-dioxa-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 130354019) is (9S)-3-fluoro-17-methyl-7,11-dioxa-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-7,11-dioxa-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-7,11-dioxa-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 CN1CCN2CCOC[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23.
What is the InChIKey of (9S)-3-fluoro-17-methyl-7,11-dioxa-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 WPHSETNFZDMZJY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-24-6-7-25-8-9-27-12-14(25)13-28-15-2-3-18(21)16(10-15)17-11-22-26-5-4-19(24)23-20(17)26/h2-5,10-11,14H,6-9,12-13H2,1H3/t14-/m0/s1.
What are the key properties of (9S)-3-fluoro-17-methyl-7,11-dioxa-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-7,11-dioxa-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 383.43 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-fluoro-17-methyl-7,11-dioxa-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 130354019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).