(5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene

C21H22N2 — CID 1378091

IUPAC(5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene
SMILESc1ccc(CN2CCn3c4c(c5ccccc53)CCC[C@H]42)cc1
InChIInChI=1S/C21H22N2/c1-2-7-16(8-3-1)15-22-13-14-23-19-11-5-4-9-17(19)18-10-6-12-20(22)21(18)23/h1-5,7-9,11,20H,6,10,12-15H2/t20-/m1/s1
InChIKeyRXBCTVPAGYKEHI-HXUWFJFHSA-N
MW302.42 g/mol
LogP4.53
Rot. Bonds2

About (5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene

(5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene (PubChem CID 1378091) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene.

Molecular Properties

Compound Name(5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene
PubChem CID1378091
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name(5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene
SMILESc1ccc(CN2CCn3c4c(c5ccccc53)CCC[C@H]42)cc1
InChIInChI=1S/C21H22N2/c1-2-7-16(8-3-1)15-22-13-14-23-19-11-5-4-9-17(19)18-10-6-12-20(22)21(18)23/h1-5,7-9,11,20H,6,10,12-15H2/t20-/m1/s1
InChIKeyRXBCTVPAGYKEHI-HXUWFJFHSA-N
XLogP4.53
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 1208271
4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 11836835
1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol
CID 3319615
ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate
CID 1207854
(2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenylpropan-2-ol
CID 7011186
methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
CID 139190432
methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
CID 139190431
12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 2882028
(5S)-6-[(4-chlorophenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 1350053
(5R)-6-[(4-chlorophenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 1350055
14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867898
(5S)-12-methyl-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 1040358

Frequently Asked Questions

What is the IUPAC name of (5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene?
The IUPAC name of (5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene (CID 1378091) is (5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene.
What is the SMILES notation for (5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene?
The canonical SMILES for (5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene is c1ccc(CN2CCn3c4c(c5ccccc53)CCC[C@H]42)cc1.
What is the InChIKey of (5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene?
The InChIKey is RXBCTVPAGYKEHI-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22N2/c1-2-7-16(8-3-1)15-22-13-14-23-19-11-5-4-9-17(19)18-10-6-12-20(22)21(18)23/h1-5,7-9,11,20H,6,10,12-15H2/t20-/m1/s1.
What are the key properties of (5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene?
(5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene has a molecular weight of 302.42 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene is sourced from PubChem (CID 1378091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).