(14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene

C20H23N5O — CID 138605103

IUPAC(14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
SMILESCN1C[C@@H]2CCCN2CCOc2cccc(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C20H23N5O/c1-23-14-16-5-3-8-24(16)10-11-26-17-6-2-4-15(12-17)18-13-21-25-9-7-19(23)22-20(18)25/h2,4,6-7,9,12-13,16H,3,5,8,10-11,14H2,1H3/t16-/m0/s1
InChIKeyQCPPNQBVOQVJTE-INIZCTEOSA-N
MW349.44 g/mol
LogP2.69
Rot. Bonds

About (14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene

(14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene (PubChem CID 138605103) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is (14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene.

Molecular Properties

Compound Name(14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
PubChem CID138605103
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name(14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
SMILESCN1C[C@@H]2CCCN2CCOc2cccc(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C20H23N5O/c1-23-14-16-5-3-8-24(16)10-11-26-17-6-2-4-15(12-17)18-13-21-25-9-7-19(23)22-20(18)25/h2,4,6-7,9,12-13,16H,3,5,8,10-11,14H2,1H3/t16-/m0/s1
InChIKeyQCPPNQBVOQVJTE-INIZCTEOSA-N
XLogP2.69
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
The IUPAC name of (14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene (CID 138605103) is (14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene.
What is the SMILES notation for (14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
The canonical SMILES for (14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene is CN1C[C@@H]2CCCN2CCOc2cccc(c2)-c2cnn3ccc1nc23.
What is the InChIKey of (14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
The InChIKey is QCPPNQBVOQVJTE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N5O/c1-23-14-16-5-3-8-24(16)10-11-26-17-6-2-4-15(12-17)18-13-21-25-9-7-19(23)22-20(18)25/h2,4,6-7,9,12-13,16H,3,5,8,10-11,14H2,1H3/t16-/m0/s1.
What are the key properties of (14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
(14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene has a molecular weight of 349.44 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene is sourced from PubChem (CID 138605103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).