3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one

C23H18N2O2 — CID 21060773

IUPAC3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one
SMILESO=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)Cc2ccccc2-1
InChIInChI=1S/C23H18N2O2/c26-10-9-25-18-8-4-3-7-15(18)20-17-12-24-23(27)21(17)19-14-6-2-1-5-13(14)11-16(19)22(20)25/h1-8,26H,9-12H2,(H,24,27)
InChIKeyZCZZYVNEKMMLLC-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.60
Rot. Bonds2

About 3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one

3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one (PubChem CID 21060773) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one
PubChem CID21060773
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one
SMILESO=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)Cc2ccccc2-1
InChIInChI=1S/C23H18N2O2/c26-10-9-25-18-8-4-3-7-15(18)20-17-12-24-23(27)21(17)19-14-6-2-1-5-13(14)11-16(19)22(20)25/h1-8,26H,9-12H2,(H,24,27)
InChIKeyZCZZYVNEKMMLLC-UHFFFAOYSA-N
XLogP3.60
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one?
The IUPAC name of 3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one (CID 21060773) is 3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one?
The canonical SMILES for 3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one is O=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)Cc2ccccc2-1.
What is the InChIKey of 3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one?
The InChIKey is ZCZZYVNEKMMLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2/c26-10-9-25-18-8-4-3-7-15(18)20-17-12-24-23(27)21(17)19-14-6-2-1-5-13(14)11-16(19)22(20)25/h1-8,26H,9-12H2,(H,24,27).
What are the key properties of 3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one?
3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one has a molecular weight of 354.41 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one is sourced from PubChem (CID 21060773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).