5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole

C27H28N4O — CID 145131776

IUPAC5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCCC1(CC)C=C(c2nc(-c3ccccc3)no2)n2c3c(c4ccccc42)CCN(C)[C@H]31
InChIInChI=1S/C27H28N4O/c1-4-27(5-2)17-22(26-28-25(29-32-26)18-11-7-6-8-12-18)31-21-14-10-9-13-19(21)20-15-16-30(3)24(27)23(20)31/h6-14,17,24H,4-5,15-16H2,1-3H3/t24-/m1/s1
InChIKeyIZFFOMMKBLJJPK-XMMPIXPASA-N
MW424.55 g/mol
LogP5.93
Rot. Bonds4

About 5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole

5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 145131776) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole
PubChem CID145131776
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCCC1(CC)C=C(c2nc(-c3ccccc3)no2)n2c3c(c4ccccc42)CCN(C)[C@H]31
InChIInChI=1S/C27H28N4O/c1-4-27(5-2)17-22(26-28-25(29-32-26)18-11-7-6-8-12-18)31-21-14-10-9-13-19(21)20-15-16-30(3)24(27)23(20)31/h6-14,17,24H,4-5,15-16H2,1-3H3/t24-/m1/s1
InChIKeyIZFFOMMKBLJJPK-XMMPIXPASA-N
XLogP5.93
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-ethyl-2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-4-methyl-1,3-oxazole
CID 122485550
2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole
CID 134169749
2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile
CID 146507629
5-(4-carbazol-9-ylphenyl)-3-(4-phenylphenyl)-1,2,4-oxadiazole
CID 59499399
9-[3-(1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-5-(3,5-diphenylphenyl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 58663611
(15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 122485533
9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1-methyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 58663490
5-[4-(3,6-dinaphthalen-1-ylcarbazol-9-yl)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 59499412
2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-4,5-dihydro-1,3-oxazole
CID 145131740
5-[4-(3-tert-butylcarbazol-9-yl)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 59499402
N-[4-(3,6-dinaphthalen-1-ylcarbazol-9-yl)phenyl]-N-phenyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 59499409
15-ethyl-14-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 159268452

Frequently Asked Questions

What is the IUPAC name of 5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole (CID 145131776) is 5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole is CCC1(CC)C=C(c2nc(-c3ccccc3)no2)n2c3c(c4ccccc42)CCN(C)[C@H]31.
What is the InChIKey of 5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is IZFFOMMKBLJJPK-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N4O/c1-4-27(5-2)17-22(26-28-25(29-32-26)18-11-7-6-8-12-18)31-21-14-10-9-13-19(21)20-15-16-30(3)24(27)23(20)31/h6-14,17,24H,4-5,15-16H2,1-3H3/t24-/m1/s1.
What are the key properties of 5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole?
5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 424.55 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5S)-4,4-diethyl-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 145131776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).