(7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene

C19H21ClN2 — CID 57197565

IUPAC(7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
SMILESClCCN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1
InChIInChI=1S/C19H21ClN2/c20-9-10-21-11-12-22-18-8-4-2-6-16(18)13-15-5-1-3-7-17(15)19(22)14-21/h1-8,19H,9-14H2/t19-/m0/s1
InChIKeyKMGDMPYFMLZSDD-IBGZPJMESA-N
MW312.84 g/mol
LogP3.69
Rot. Bonds2

About (7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene

(7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene (PubChem CID 57197565) has the molecular formula C19H21ClN2 and a molecular weight of 312.84 g/mol. Its IUPAC name is (7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene.

Molecular Properties

Compound Name(7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
PubChem CID57197565
Molecular FormulaC19H21ClN2
Molecular Weight312.84 g/mol
Exact Mass312.14
IUPAC Name(7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
SMILESClCCN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1
InChIInChI=1S/C19H21ClN2/c20-9-10-21-11-12-22-18-8-4-2-6-16(18)13-15-5-1-3-7-17(15)19(22)14-21/h1-8,19H,9-14H2/t19-/m0/s1
InChIKeyKMGDMPYFMLZSDD-IBGZPJMESA-N
XLogP3.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The IUPAC name of (7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene (CID 57197565) is (7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene.
What is the SMILES notation for (7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The canonical SMILES for (7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene is ClCCN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1.
What is the InChIKey of (7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The InChIKey is KMGDMPYFMLZSDD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21ClN2/c20-9-10-21-11-12-22-18-8-4-2-6-16(18)13-15-5-1-3-7-17(15)19(22)14-21/h1-8,19H,9-14H2/t19-/m0/s1.
What are the key properties of (7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
(7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene has a molecular weight of 312.84 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene is sourced from PubChem (CID 57197565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).