(11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile

C28H23N5O2 — CID 23646576

IUPAC(11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile
SMILESN#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CC[C@@H](NCc3cncn3C2)C1=O
InChIInChI=1S/C28H23N5O2/c29-14-21-9-8-19-12-27(21)35-23-5-3-4-20(13-23)24-6-1-2-7-26(24)33-11-10-25(28(33)34)31-16-22-15-30-18-32(22)17-19/h1-9,12-13,15,18,25,31H,10-11,16-17H2/t25-/m1/s1
InChIKeyBDXLTTUQHGMFEE-RUZDIDTESA-N
MW461.53 g/mol
LogP4.47
Rot. Bonds

About (11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile

(11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile (PubChem CID 23646576) has the molecular formula C28H23N5O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is (11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile.

Molecular Properties

Compound Name(11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile
PubChem CID23646576
Molecular FormulaC28H23N5O2
Molecular Weight461.53 g/mol
Exact Mass461.19
IUPAC Name(11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile
SMILESN#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CC[C@@H](NCc3cncn3C2)C1=O
InChIInChI=1S/C28H23N5O2/c29-14-21-9-8-19-12-27(21)35-23-5-3-4-20(13-23)24-6-1-2-7-26(24)33-11-10-25(28(33)34)31-16-22-15-30-18-32(22)17-19/h1-9,12-13,15,18,25,31H,10-11,16-17H2/t25-/m1/s1
InChIKeyBDXLTTUQHGMFEE-RUZDIDTESA-N
XLogP4.47
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile?
The IUPAC name of (11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile (CID 23646576) is (11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile.
What is the SMILES notation for (11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile?
The canonical SMILES for (11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile is N#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CC[C@@H](NCc3cncn3C2)C1=O.
What is the InChIKey of (11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile?
The InChIKey is BDXLTTUQHGMFEE-RUZDIDTESA-N. The full InChI is InChI=1S/C28H23N5O2/c29-14-21-9-8-19-12-27(21)35-23-5-3-4-20(13-23)24-6-1-2-7-26(24)33-11-10-25(28(33)34)31-16-22-15-30-18-32(22)17-19/h1-9,12-13,15,18,25,31H,10-11,16-17H2/t25-/m1/s1.
What are the key properties of (11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile?
(11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile has a molecular weight of 461.53 g/mol, XLogP of 4.47, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-32-oxo-25-oxa-8,12,16,18-tetrazahexacyclo[24.3.1.18,11.120,24.02,7.014,18]dotriaconta-1(30),2,4,6,14,16,20(31),21,23,26,28-undecaene-23-carbonitrile is sourced from PubChem (CID 23646576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).