(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

C21H25FN6O — CID 130354021

IUPAC(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
SMILESCN1CCN2CCN(C)c3ccn4ncc(c4n3)-c3cc(ccc3F)OC[C@@H]2C1
InChIInChI=1S/C21H25FN6O/c1-25-7-9-27-10-8-26(2)20-5-6-28-21(24-20)18(12-23-28)17-11-16(3-4-19(17)22)29-14-15(27)13-25/h3-6,11-12,15H,7-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeyRRDMTUQIZLVKSU-HNNXBMFYSA-N
MW396.47 g/mol
LogP1.98
Rot. Bonds

About (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

(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 (PubChem CID 130354021) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130354021
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name(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
SMILESCN1CCN2CCN(C)c3ccn4ncc(c4n3)-c3cc(ccc3F)OC[C@@H]2C1
InChIInChI=1S/C21H25FN6O/c1-25-7-9-27-10-8-26(2)20-5-6-28-21(24-20)18(12-23-28)17-11-16(3-4-19(17)22)29-14-15(27)13-25/h3-6,11-12,15H,7-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeyRRDMTUQIZLVKSU-HNNXBMFYSA-N
XLogP1.98
TPSA49.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN2CCN(C)c3ccn4ncc(c4n3)-c3cc(ccc3F)OC[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is RRDMTUQIZLVKSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-25-7-9-27-10-8-26(2)20-5-6-28-21(24-20)18(12-23-28)17-11-16(3-4-19(17)22)29-14-15(27)13-25/h3-6,11-12,15H,7-10,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.47 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130354021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).