(1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine

C21H21N3O2 — CID 71489182

IUPAC(1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine
SMILESCc1nn(-c2ccccc2)c2c1[C@]1(C)c3cc(N)ccc3OC[C@@H]1CO2
InChIInChI=1S/C21H21N3O2/c1-13-19-20(24(23-13)16-6-4-3-5-7-16)26-12-14-11-25-18-9-8-15(22)10-17(18)21(14,19)2/h3-10,14H,11-12,22H2,1-2H3/t14-,21+/m1/s1
InChIKeySVTIHCFUQJWWNG-SZNDQCEHSA-N
MW347.42 g/mol
LogP3.47
Rot. Bonds1

About (1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine

(1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine (PubChem CID 71489182) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine.

Molecular Properties

Compound Name(1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine
PubChem CID71489182
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine
SMILESCc1nn(-c2ccccc2)c2c1[C@]1(C)c3cc(N)ccc3OC[C@@H]1CO2
InChIInChI=1S/C21H21N3O2/c1-13-19-20(24(23-13)16-6-4-3-5-7-16)26-12-14-11-25-18-9-8-15(22)10-17(18)21(14,19)2/h3-10,14H,11-12,22H2,1-2H3/t14-,21+/m1/s1
InChIKeySVTIHCFUQJWWNG-SZNDQCEHSA-N
XLogP3.47
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine?
The IUPAC name of (1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine (CID 71489182) is (1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine.
What is the SMILES notation for (1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine?
The canonical SMILES for (1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine is Cc1nn(-c2ccccc2)c2c1[C@]1(C)c3cc(N)ccc3OC[C@@H]1CO2.
What is the InChIKey of (1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine?
The InChIKey is SVTIHCFUQJWWNG-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13-19-20(24(23-13)16-6-4-3-5-7-16)26-12-14-11-25-18-9-8-15(22)10-17(18)21(14,19)2/h3-10,14H,11-12,22H2,1-2H3/t14-,21+/m1/s1.
What are the key properties of (1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine?
(1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine has a molecular weight of 347.42 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-1,16-dimethyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaen-4-amine is sourced from PubChem (CID 71489182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).