(12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne

C22H21N — CID 139323058

IUPAC(12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne
SMILESC1#CCC2=C(C=C1)C1=C(/C=C/CCC3=CC=CCC3/C=N/1)CC2
InChIInChI=1S/C22H21N/c1-2-10-18-14-15-19-11-6-4-8-17-9-5-7-12-20(17)16-23-22(19)21(18)13-3-1/h3,5-7,9,11,13,16,20H,4,8,10,12,14-15H2/b11-6+,23-16+
InChIKeyZFVLHJRDBLRUCX-YQCVTMEGSA-N
MW299.42 g/mol
LogP5.22
Rot. Bonds

About (12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne

(12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne (PubChem CID 139323058) has the molecular formula C22H21N and a molecular weight of 299.42 g/mol. Its IUPAC name is (12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne.

Molecular Properties

Compound Name(12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne
PubChem CID139323058
Molecular FormulaC22H21N
Molecular Weight299.42 g/mol
Exact Mass299.17
IUPAC Name(12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne
SMILESC1#CCC2=C(C=C1)C1=C(/C=C/CCC3=CC=CCC3/C=N/1)CC2
InChIInChI=1S/C22H21N/c1-2-10-18-14-15-19-11-6-4-8-17-9-5-7-12-20(17)16-23-22(19)21(18)13-3-1/h3,5-7,9,11,13,16,20H,4,8,10,12,14-15H2/b11-6+,23-16+
InChIKeyZFVLHJRDBLRUCX-YQCVTMEGSA-N
XLogP5.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.42
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne?
The IUPAC name of (12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne (CID 139323058) is (12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne.
What is the SMILES notation for (12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne?
The canonical SMILES for (12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne is C1#CCC2=C(C=C1)C1=C(/C=C/CCC3=CC=CCC3/C=N/1)CC2.
What is the InChIKey of (12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne?
The InChIKey is ZFVLHJRDBLRUCX-YQCVTMEGSA-N. The full InChI is InChI=1S/C22H21N/c1-2-10-18-14-15-19-11-6-4-8-17-9-5-7-12-20(17)16-23-22(19)21(18)13-3-1/h3,5-7,9,11,13,16,20H,4,8,10,12,14-15H2/b11-6+,23-16+.
What are the key properties of (12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne?
(12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne has a molecular weight of 299.42 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne is sourced from PubChem (CID 139323058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).