(9S)-3-fluoro-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

C19H20FN5O2 — CID 137215029

IUPAC(9S)-3-fluoro-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
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCOC[C@H]1CO2
InChIInChI=1S/C19H20FN5O2/c20-17-2-1-14-9-15(17)16-10-22-25-5-3-18(23-19(16)25)21-4-6-24-7-8-26-11-13(24)12-27-14/h1-3,5,9-10,13H,4,6-8,11-12H2,(H,21,23)/t13-/m0/s1
InChIKeyJPQUELXZWYXSQW-ZDUSSCGKSA-N
MW369.40 g/mol
LogP2.04
Rot. Bonds

About (9S)-3-fluoro-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-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 137215029) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is (9S)-3-fluoro-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-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 CID137215029
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name(9S)-3-fluoro-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
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCOC[C@H]1CO2
InChIInChI=1S/C19H20FN5O2/c20-17-2-1-14-9-15(17)16-10-22-25-5-3-18(23-19(16)25)21-4-6-24-7-8-26-11-13(24)12-27-14/h1-3,5,9-10,13H,4,6-8,11-12H2,(H,21,23)/t13-/m0/s1
InChIKeyJPQUELXZWYXSQW-ZDUSSCGKSA-N
XLogP2.04
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-3-fluoro-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

(9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 137215033
(9S,12R)-3-fluoro-12-methyl-11-propyl-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 137215026
3-fluoro-7-oxa-9,12,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene
CID 137210892
3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
CID 137210898
(9S)-3-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 137214967
(9R,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 137215000
(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
11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 145044003
3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene
CID 145044035
(9R)-3-fluoro-7-oxa-18,21,25,29-tetrazahexacyclo[20.5.2.12,6.09,18.012,16.025,28]triaconta-1(28),2,4,6(30),22(29),23,26-heptaene
CID 145043892
(9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene
CID 161140913
ditert-butyl (9S)-3-fluoro-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-11,17-dicarboxylate
CID 130354093

Frequently Asked Questions

What is the IUPAC name of (9S)-3-fluoro-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-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 137215029) is (9S)-3-fluoro-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-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-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 Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCOC[C@H]1CO2.
What is the InChIKey of (9S)-3-fluoro-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 JPQUELXZWYXSQW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20FN5O2/c20-17-2-1-14-9-15(17)16-10-22-25-5-3-18(23-19(16)25)21-4-6-24-7-8-26-11-13(24)12-27-14/h1-3,5,9-10,13H,4,6-8,11-12H2,(H,21,23)/t13-/m0/s1.
What are the key properties of (9S)-3-fluoro-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-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 369.40 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-fluoro-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 137215029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).