(1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C22H28N2O3 — CID 170988878

IUPAC(1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)O[C@@H](CC(C)C)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C22H28N2O3/c1-6-21(4,5)22-12-16-19(26)27-17(11-13(2)3)18(25)24(16)20(22)23-15-10-8-7-9-14(15)22/h6-10,13,16-17,20,23H,1,11-12H2,2-5H3/t16-,17-,20-,22+/m0/s1
InChIKeySAFAMZHXFKCMEU-MBXLBGHASA-N
MW368.48 g/mol
LogP3.46
Rot. Bonds4

About (1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 170988878) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID170988878
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)O[C@@H](CC(C)C)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C22H28N2O3/c1-6-21(4,5)22-12-16-19(26)27-17(11-13(2)3)18(25)24(16)20(22)23-15-10-8-7-9-14(15)22/h6-10,13,16-17,20,23H,1,11-12H2,2-5H3/t16-,17-,20-,22+/m0/s1
InChIKeySAFAMZHXFKCMEU-MBXLBGHASA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Related Compounds

(1S,4R,12S,14S,17R,25S)-12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 45258468
(1R,4S,12S,14S,25R)-12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 162848838
4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 44715433
2-[(3R,4aR,9aS)-3-hydroxy-4a-(2-methylbut-3-en-2-yl)-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]acetamide
CID 11472952
(1S,4E,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 46210583
(1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 102127459
9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 72827368
8b-(2-methylbut-3-en-2-yl)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indole
CID 72800916
9-(2-methylbut-3-en-2-yl)-16-propanoyl-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 74950461
(2R,10R,12S)-3-acetyl-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-13,21-dione
CID 44575660
(1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 11813534
(1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 174358487

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 170988878) is (1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is C=CC(C)(C)[C@@]12C[C@H]3C(=O)O[C@@H](CC(C)C)C(=O)N3[C@@H]1Nc1ccccc12.
What is the InChIKey of (1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is SAFAMZHXFKCMEU-MBXLBGHASA-N. The full InChI is InChI=1S/C22H28N2O3/c1-6-21(4,5)22-12-16-19(26)27-17(11-13(2)3)18(25)24(16)20(22)23-15-10-8-7-9-14(15)22/h6-10,13,16-17,20,23H,1,11-12H2,2-5H3/t16-,17-,20-,22+/m0/s1.
What are the key properties of (1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 368.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 170988878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).