(9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene

C20H22FN5O — CID 137014417

IUPAC(9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCCN1CCC[C@H]1CO2
InChIInChI=1S/C20H22FN5O/c21-18-5-4-15-11-16(18)17-12-23-26-10-6-19(24-20(17)26)22-7-2-9-25-8-1-3-14(25)13-27-15/h4-6,10-12,14H,1-3,7-9,13H2,(H,22,24)/t14-/m0/s1
InChIKeyNGCIVOPHDCSTIP-AWEZNQCLSA-N
MW367.43 g/mol
LogP3.19
Rot. Bonds

About (9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene

(9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene (PubChem CID 137014417) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is (9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene.

Molecular Properties

Compound Name(9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
PubChem CID137014417
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name(9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCCN1CCC[C@H]1CO2
InChIInChI=1S/C20H22FN5O/c21-18-5-4-15-11-16(18)17-12-23-26-10-6-19(24-20(17)26)22-7-2-9-25-8-1-3-14(25)13-27-15/h4-6,10-12,14H,1-3,7-9,13H2,(H,22,24)/t14-/m0/s1
InChIKeyNGCIVOPHDCSTIP-AWEZNQCLSA-N
XLogP3.19
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]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-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The IUPAC name of (9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene (CID 137014417) is (9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene.
What is the SMILES notation for (9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The canonical SMILES for (9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene is Fc1ccc2cc1-c1cnn3ccc(nc13)NCCCN1CCC[C@H]1CO2.
What is the InChIKey of (9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The InChIKey is NGCIVOPHDCSTIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FN5O/c21-18-5-4-15-11-16(18)17-12-23-26-10-6-19(24-20(17)26)22-7-2-9-25-8-1-3-14(25)13-27-15/h4-6,10-12,14H,1-3,7-9,13H2,(H,22,24)/t14-/m0/s1.
What are the key properties of (9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
(9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene has a molecular weight of 367.43 g/mol, XLogP of 3.19, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene is sourced from PubChem (CID 137014417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).