(9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene

C21H24FN5 — CID 163508182

IUPAC(9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
SMILESCc1cc(F)c2cc1NC[C@@H]1CCCN1CCNc1ccn3ccc-2c3n1
InChIInChI=1S/C21H24FN5/c1-14-11-18(22)17-12-19(14)24-13-15-3-2-7-26(15)10-6-23-20-5-9-27-8-4-16(17)21(27)25-20/h4-5,8-9,11-12,15,24H,2-3,6-7,10,13H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyDAJPSXYGFNYJLD-HNNXBMFYSA-N
MW365.46 g/mol
LogP3.75
Rot. Bonds

About (9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene

(9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene (PubChem CID 163508182) has the molecular formula C21H24FN5 and a molecular weight of 365.46 g/mol. Its IUPAC name is (9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene.

Molecular Properties

Compound Name(9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
PubChem CID163508182
Molecular FormulaC21H24FN5
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name(9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
SMILESCc1cc(F)c2cc1NC[C@@H]1CCCN1CCNc1ccn3ccc-2c3n1
InChIInChI=1S/C21H24FN5/c1-14-11-18(22)17-12-19(14)24-13-15-3-2-7-26(15)10-6-23-20-5-9-27-8-4-16(17)21(27)25-20/h4-5,8-9,11-12,15,24H,2-3,6-7,10,13H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyDAJPSXYGFNYJLD-HNNXBMFYSA-N
XLogP3.75
TPSA44.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene with MolForge

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Related Compounds

(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
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-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137214984
(8S)-3-fluoro-7-oxa-10,16,20,24-tetrazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene
CID 163559153
(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)-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
(15R)-4-fluoro-7-oxa-11,17,21,22,25-pentazapentacyclo[16.5.2.12,6.011,15.021,24]hexacosa-1(24),2(26),3,5,18(25),19,22-heptaene
CID 137013977
(8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene
CID 137214996
(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
1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid)
CID 171329340
(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

Frequently Asked Questions

What is the IUPAC name of (9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The IUPAC name of (9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene (CID 163508182) is (9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene.
What is the SMILES notation for (9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The canonical SMILES for (9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene is Cc1cc(F)c2cc1NC[C@@H]1CCCN1CCNc1ccn3ccc-2c3n1.
What is the InChIKey of (9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The InChIKey is DAJPSXYGFNYJLD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24FN5/c1-14-11-18(22)17-12-19(14)24-13-15-3-2-7-26(15)10-6-23-20-5-9-27-8-4-16(17)21(27)25-20/h4-5,8-9,11-12,15,24H,2-3,6-7,10,13H2,1H3,(H,23,25)/t15-/m0/s1.
What are the key properties of (9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
(9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene has a molecular weight of 365.46 g/mol, XLogP of 3.75, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene is sourced from PubChem (CID 163508182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).