(12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione

C23H27ClN6O3 — CID 91319983

IUPAC(12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione
SMILESO=C1Nc2ncnc3c2C1/C=N/[C@H]1C=CC(Cl)=C(C1)OCCCCCC(=O)N1CCN3CC1
InChIInChI=1S/C23H27ClN6O3/c24-17-6-5-15-12-18(17)33-11-3-1-2-4-19(31)29-7-9-30(10-8-29)22-20-16(13-25-15)23(32)28-21(20)26-14-27-22/h5-6,13-16H,1-4,7-12H2,(H,26,27,28,32)/b25-13+/t15-,16?/m0/s1
InChIKeyREQPACBMLWEKAH-WXQHQWDDSA-N
MW470.96 g/mol
LogP2.60
Rot. Bonds

About (12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione

(12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione (PubChem CID 91319983) has the molecular formula C23H27ClN6O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is (12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione.

Molecular Properties

Compound Name(12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione
PubChem CID91319983
Molecular FormulaC23H27ClN6O3
Molecular Weight470.96 g/mol
Exact Mass470.18
IUPAC Name(12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione
SMILESO=C1Nc2ncnc3c2C1/C=N/[C@H]1C=CC(Cl)=C(C1)OCCCCCC(=O)N1CCN3CC1
InChIInChI=1S/C23H27ClN6O3/c24-17-6-5-15-12-18(17)33-11-3-1-2-4-19(31)29-7-9-30(10-8-29)22-20-16(13-25-15)23(32)28-21(20)26-14-27-22/h5-6,13-16H,1-4,7-12H2,(H,26,27,28,32)/b25-13+/t15-,16?/m0/s1
InChIKeyREQPACBMLWEKAH-WXQHQWDDSA-N
XLogP2.60
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione with MolForge

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Related Compounds

(12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione
CID 91102061
18-Methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione
CID 90948936
(4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione
CID 91111346
7-Methoxy-17-methyl-14-propan-2-yl-9-oxa-3,14,17,19,21,23-hexazatetracyclo[16.6.1.14,8.022,25]hexacosa-2,5,7,18,20,22(25)-hexaene-13,24-dione
CID 91264885

Frequently Asked Questions

What is the IUPAC name of (12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione?
The IUPAC name of (12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione (CID 91319983) is (12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione.
What is the SMILES notation for (12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione?
The canonical SMILES for (12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione is O=C1Nc2ncnc3c2C1/C=N/[C@H]1C=CC(Cl)=C(C1)OCCCCCC(=O)N1CCN3CC1.
What is the InChIKey of (12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione?
The InChIKey is REQPACBMLWEKAH-WXQHQWDDSA-N. The full InChI is InChI=1S/C23H27ClN6O3/c24-17-6-5-15-12-18(17)33-11-3-1-2-4-19(31)29-7-9-30(10-8-29)22-20-16(13-25-15)23(32)28-21(20)26-14-27-22/h5-6,13-16H,1-4,7-12H2,(H,26,27,28,32)/b25-13+/t15-,16?/m0/s1.
What are the key properties of (12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione?
(12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione has a molecular weight of 470.96 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione is sourced from PubChem (CID 91319983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).