(1S,4R,7S,9S)-9-(3-methylbut-2-enyl)-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 70929926

IUPAC(1S,4R,7S,9S)-9-(3-methylbut-2-enyl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(C)=CC[C@@]12C[C@H]3C(=O)O[C@H](CC(C)C)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C22H28N2O3/c1-13(2)9-10-22-12-17-20(26)27-18(11-14(3)4)19(25)24(17)21(22)23-16-8-6-5-7-15(16)22/h5-9,14,17-18,21,23H,10-12H2,1-4H3/t17-,18+,21-,22-/m0/s1
InChIKeyWLPAAGQHCJNVMM-UDKICSLYSA-N
MW368.48 g/mol
LogP3.60
Rot. Bonds4

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

(1S,4R,7S,9S)-9-(3-methylbut-2-enyl)-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 70929926) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (1S,4R,7S,9S)-9-(3-methylbut-2-enyl)-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,4R,7S,9S)-9-(3-methylbut-2-enyl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID70929926
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(1S,4R,7S,9S)-9-(3-methylbut-2-enyl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(C)=CC[C@@]12C[C@H]3C(=O)O[C@H](CC(C)C)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C22H28N2O3/c1-13(2)9-10-22-12-17-20(26)27-18(11-14(3)4)19(25)24(17)21(22)23-16-8-6-5-7-15(16)22/h5-9,14,17-18,21,23H,10-12H2,1-4H3/t17-,18+,21-,22-/m0/s1
InChIKeyWLPAAGQHCJNVMM-UDKICSLYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,9S)-9-(3-methylbut-2-enyl)-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,4R,7S,9S)-9-(3-methylbut-2-enyl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 70929926) is (1S,4R,7S,9S)-9-(3-methylbut-2-enyl)-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,4R,7S,9S)-9-(3-methylbut-2-enyl)-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,4R,7S,9S)-9-(3-methylbut-2-enyl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CC(C)=CC[C@@]12C[C@H]3C(=O)O[C@H](CC(C)C)C(=O)N3[C@@H]1Nc1ccccc12.
What is the InChIKey of (1S,4R,7S,9S)-9-(3-methylbut-2-enyl)-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 WLPAAGQHCJNVMM-UDKICSLYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-13(2)9-10-22-12-17-20(26)27-18(11-14(3)4)19(25)24(17)21(22)23-16-8-6-5-7-15(16)22/h5-9,14,17-18,21,23H,10-12H2,1-4H3/t17-,18+,21-,22-/m0/s1.
What are the key properties of (1S,4R,7S,9S)-9-(3-methylbut-2-enyl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1S,4R,7S,9S)-9-(3-methylbut-2-enyl)-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 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,9S)-9-(3-methylbut-2-enyl)-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 70929926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).